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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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-e7c1a230/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/JA1_1-e7c1a230/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -592.803090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.803090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345525 (E_RNA) where: Base-Base interactions energy: -429.566 where: short stacking energy: -153.527 Base-Backbone interact. energy: -1.114 local terms energy: -164.665013 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -502.836172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974725 (E_RNA) where: Base-Base interactions energy: -349.543 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.100 local terms energy: -159.332046 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -36.784 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 6.139 (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: 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -651.829309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.790731 (E_RNA) where: Base-Base interactions energy: -464.054 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.706 local terms energy: -191.030725 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -572.928222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.928222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118716 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -156.452 Base-Backbone interact. energy: 0.185 local terms energy: -184.076753 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -47.417 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: 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -513.885471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.885471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.586721 (E_RNA) where: Base-Base interactions energy: -362.929 where: short stacking energy: -157.377 Base-Backbone interact. energy: -1.164 local terms energy: -157.493889 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 7.701 (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: 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -448.082271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.082271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.320550 (E_RNA) where: Base-Base interactions energy: -313.153 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.543 local terms energy: -137.624756 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -408.774915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.774915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.650606 (E_RNA) where: Base-Base interactions energy: -298.733 where: short stacking energy: -108.007 Base-Backbone interact. energy: 2.633 local terms energy: -124.550506 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 11.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -654.073934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.073934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.681751 (E_RNA) where: Base-Base interactions energy: -468.809 where: short stacking energy: -178.355 Base-Backbone interact. energy: -0.244 local terms energy: -188.628930 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -571.359600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.114002 (E_RNA) where: Base-Base interactions energy: -401.615 where: short stacking energy: -167.533 Base-Backbone interact. energy: 0.024 local terms energy: -170.522818 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -42.746 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -541.677006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.677006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011989 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.307 local terms energy: -160.487515 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 3.335 (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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -502.802754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.802754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279237 (E_RNA) where: Base-Base interactions energy: -352.832 where: short stacking energy: -142.033 Base-Backbone interact. energy: -0.986 local terms energy: -161.461625 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 12.476 (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: 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -485.665724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.665724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.133991 (E_RNA) where: Base-Base interactions energy: -331.283 where: short stacking energy: -130.705 Base-Backbone interact. energy: 0.490 local terms energy: -161.340523 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -36.004 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 6.468 (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: 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -427.016544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.016544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.920732 (E_RNA) where: Base-Base interactions energy: -282.388 where: short stacking energy: -109.134 Base-Backbone interact. energy: -1.227 local terms energy: -153.305586 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 9.904 (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: 6 Temperature: 0.900000 Total energy: -655.712245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.712245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.981703 (E_RNA) where: Base-Base interactions energy: -457.761 where: short stacking energy: -173.760 Base-Backbone interact. energy: -2.646 local terms energy: -196.574518 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -540.942210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.614460 (E_RNA) where: Base-Base interactions energy: -373.996 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.175 local terms energy: -169.443114 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -568.122596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.122596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370626 (E_RNA) where: Base-Base interactions energy: -396.239 where: short stacking energy: -164.869 Base-Backbone interact. energy: -1.122 local terms energy: -174.009556 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -493.255072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.593109 (E_RNA) where: Base-Base interactions energy: -348.637 where: short stacking energy: -139.801 Base-Backbone interact. energy: 1.732 local terms energy: -152.688396 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -31.850 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -499.965492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.965492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.618630 (E_RNA) where: Base-Base interactions energy: -362.816 where: short stacking energy: -136.288 Base-Backbone interact. energy: -0.847 local terms energy: -137.955789 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -508.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.681821 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -142.755 Base-Backbone interact. energy: 1.213 local terms energy: -154.746140 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -37.690 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -643.536032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.536032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.849987 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -174.826 Base-Backbone interact. energy: 0.073 local terms energy: -172.524059 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -43.541 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: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -601.340905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.578332 (E_RNA) where: Base-Base interactions energy: -423.103 where: short stacking energy: -155.659 Base-Backbone interact. energy: -1.022 local terms energy: -179.452627 where: bonds (distance) C4'-P energy: -31.804 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -570.585349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.585349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.913010 (E_RNA) where: Base-Base interactions energy: -397.063 where: short stacking energy: -154.995 Base-Backbone interact. energy: -1.363 local terms energy: -173.487416 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -37.292 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -34.585 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -557.333758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.333758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.254627 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -161.903 Base-Backbone interact. energy: 0.121 local terms energy: -163.399150 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -517.292512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.292512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.517506 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -129.486 Base-Backbone interact. energy: 1.104 local terms energy: -155.208181 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -37.768 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -497.602276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.602276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.571279 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -140.976 Base-Backbone interact. energy: -0.307 local terms energy: -151.111271 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -33.213 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -507.547661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.547661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.777446 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -146.712 Base-Backbone interact. energy: -1.606 local terms energy: -158.139399 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -32.959 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -522.649038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.649038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.408417 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.498 local terms energy: -152.354126 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 8.759 (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: 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -643.942737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.942737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.585183 (E_RNA) where: Base-Base interactions energy: -455.229 where: short stacking energy: -182.261 Base-Backbone interact. energy: -0.393 local terms energy: -191.964011 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -56.810 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -607.213621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.213621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.071190 (E_RNA) where: Base-Base interactions energy: -437.678 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.358 local terms energy: -170.035041 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -40.919 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: 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: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -542.766347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945487 (E_RNA) where: Base-Base interactions energy: -381.155 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.050 local terms energy: -163.740020 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -537.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480928 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -146.332 Base-Backbone interact. energy: 1.034 local terms energy: -151.847690 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -538.988395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.988395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.470800 (E_RNA) where: Base-Base interactions energy: -383.714 where: short stacking energy: -144.386 Base-Backbone interact. energy: -0.219 local terms energy: -155.538145 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -37.024 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -556.740027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076486 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.841 local terms energy: -151.297097 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -38.931 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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -530.108409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.108409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055179 (E_RNA) where: Base-Base interactions energy: -364.440 where: short stacking energy: -146.541 Base-Backbone interact. energy: -0.269 local terms energy: -166.345728 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -524.368966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.368966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.111049 (E_RNA) where: Base-Base interactions energy: -380.060 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.403 local terms energy: -151.648051 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 7.742 (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: 8 Temperature: 1.350000 Total energy: -472.901970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.901970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.424020 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -136.943 Base-Backbone interact. energy: -0.547 local terms energy: -122.426902 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -658.572603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.572603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.885354 (E_RNA) where: Base-Base interactions energy: -474.726 where: short stacking energy: -186.945 Base-Backbone interact. energy: 0.116 local terms energy: -188.274804 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 4.313 (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: 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: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -614.204991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.204991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.701230 (E_RNA) where: Base-Base interactions energy: -437.765 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.068 local terms energy: -178.868965 where: bonds (distance) C4'-P energy: -36.979 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -557.820937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.027054 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.349 local terms energy: -160.527032 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -546.093224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.093224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770489 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -144.522 Base-Backbone interact. energy: 0.090 local terms energy: -155.737749 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -588.089071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.089071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279129 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.086 local terms energy: -170.739561 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -547.533003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.533003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688808 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -144.355 Base-Backbone interact. energy: 0.255 local terms energy: -151.859951 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -499.321414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.855370 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.810 local terms energy: -135.820983 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -500.213612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.213612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.849648 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.247 local terms energy: -140.809955 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -33.829 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -480.637890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.446357 (E_RNA) where: Base-Base interactions energy: -355.156 where: short stacking energy: -122.975 Base-Backbone interact. energy: 2.596 local terms energy: -133.886150 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 5.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -657.350843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.350843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.829027 (E_RNA) where: Base-Base interactions energy: -462.341 where: short stacking energy: -184.596 Base-Backbone interact. energy: -0.129 local terms energy: -198.358325 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -39.179 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 3.478 (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: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -601.841512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.841512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.330909 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -170.882 Base-Backbone interact. energy: -0.159 local terms energy: -178.609837 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 5.489 (S_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: -602.401579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.621068 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.306 local terms energy: -186.148901 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 4.219 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -618.308990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.308990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.612279 (E_RNA) where: Base-Base interactions energy: -435.838 where: short stacking energy: -174.682 Base-Backbone interact. energy: -0.259 local terms energy: -182.514676 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -53.279 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -530.159295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721365 (E_RNA) where: Base-Base interactions energy: -349.567 where: short stacking energy: -151.153 Base-Backbone interact. energy: -0.348 local terms energy: -183.805959 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -570.023292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352781 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.905 local terms energy: -150.661615 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -524.788335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.788335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.807672 (E_RNA) where: Base-Base interactions energy: -380.322 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.274 local terms energy: -146.211691 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -548.463021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.463021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.989248 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.354 local terms energy: -152.636302 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -47.082 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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -478.044805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.044805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.366011 (E_RNA) where: Base-Base interactions energy: -344.294 where: short stacking energy: -131.571 Base-Backbone interact. energy: -0.617 local terms energy: -134.454387 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -34.691 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: 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -666.634393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.634393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.132255 (E_RNA) where: Base-Base interactions energy: -479.708 where: short stacking energy: -201.001 Base-Backbone interact. energy: -0.352 local terms energy: -190.072711 where: bonds (distance) C4'-P energy: -39.571 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -38.120 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -53.479 Dist. restrs. and SS energy: 3.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -607.936229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.936229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.279407 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -153.514 Base-Backbone interact. energy: 0.586 local terms energy: -178.204175 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 3.343 (S_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: 11 Temperature: 1.050000 Total energy: -633.688342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.688342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.114914 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.541 local terms energy: -191.150593 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -46.878 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -574.550516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.550516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.001468 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -176.542 Base-Backbone interact. energy: -0.934 local terms energy: -162.571611 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 3.451 (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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -589.565336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.565336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831247 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -168.010 Base-Backbone interact. energy: -0.405 local terms energy: -159.589136 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -43.234 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: 7 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -532.473367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.779681 (E_RNA) where: Base-Base interactions energy: -366.223 where: short stacking energy: -141.436 Base-Backbone interact. energy: 0.061 local terms energy: -168.617494 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -35.417 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 2.306 (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: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -593.087833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.087833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316693 (E_RNA) where: Base-Base interactions energy: -411.536 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.796 local terms energy: -181.985145 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -35.565 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -49.800 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -517.271158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.271158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229154 (E_RNA) where: Base-Base interactions energy: -374.531 where: short stacking energy: -153.203 Base-Backbone interact. energy: 0.185 local terms energy: -151.882649 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 8.958 (S_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: 11 Temperature: 1.350000 Total energy: -475.803514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.803514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.029902 (E_RNA) where: Base-Base interactions energy: -333.070 where: short stacking energy: -117.851 Base-Backbone interact. energy: 1.667 local terms energy: -147.626433 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -33.131 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -685.470112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.470112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.999219 (E_RNA) where: Base-Base interactions energy: -489.369 where: short stacking energy: -201.539 Base-Backbone interact. energy: -0.357 local terms energy: -198.272824 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -55.667 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -649.475788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.475788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.489149 (E_RNA) where: Base-Base interactions energy: -463.354 where: short stacking energy: -188.725 Base-Backbone interact. energy: -0.356 local terms energy: -185.779494 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -55.167 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -610.517590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.517590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.986201 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.350 local terms energy: -187.008283 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -615.980188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.980188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531258 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -184.336 Base-Backbone interact. energy: -1.329 local terms energy: -179.845854 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -54.494 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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -585.332124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.332124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688624 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.594 local terms energy: -171.289818 where: bonds (distance) C4'-P energy: -32.956 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -638.717603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.717603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.461250 (E_RNA) where: Base-Base interactions energy: -458.373 where: short stacking energy: -196.694 Base-Backbone interact. energy: -0.140 local terms energy: -180.948620 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -37.997 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -65.881 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -550.288108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.288108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227429 (E_RNA) where: Base-Base interactions energy: -379.636 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.938 local terms energy: -170.654029 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -42.094 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -537.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.856663 (E_RNA) where: Base-Base interactions energy: -386.269 where: short stacking energy: -155.190 Base-Backbone interact. energy: -1.074 local terms energy: -156.513764 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 5.954 (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: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -454.593049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.593049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.679290 (E_RNA) where: Base-Base interactions energy: -309.703 where: short stacking energy: -119.123 Base-Backbone interact. energy: 0.001 local terms energy: -148.977045 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 4.086 (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: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -675.725739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.725739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.174831 (E_RNA) where: Base-Base interactions energy: -478.201 where: short stacking energy: -197.047 Base-Backbone interact. energy: -0.608 local terms energy: -200.365913 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -56.107 Dist. restrs. and SS energy: 3.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -687.441740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.885508 (E_RNA) where: Base-Base interactions energy: -487.237 where: short stacking energy: -190.086 Base-Backbone interact. energy: -2.167 local terms energy: -198.481107 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -57.219 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: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -660.952897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.952897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.439218 (E_RNA) where: Base-Base interactions energy: -456.700 where: short stacking energy: -185.445 Base-Backbone interact. energy: 0.454 local terms energy: -205.192602 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -635.642966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.642966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.173117 (E_RNA) where: Base-Base interactions energy: -434.594 where: short stacking energy: -191.920 Base-Backbone interact. energy: -0.910 local terms energy: -200.669101 where: bonds (distance) C4'-P energy: -38.042 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -57.374 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -579.542397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.542397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.528365 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.904 local terms energy: -162.152332 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -650.870805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.870805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.339900 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -181.897 Base-Backbone interact. energy: -0.152 local terms energy: -196.151144 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -59.195 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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -548.779520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.287936 (E_RNA) where: Base-Base interactions energy: -388.462 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.774 local terms energy: -166.052091 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 6.508 (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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -554.388923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.388923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.745040 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.639 local terms energy: -153.623657 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -37.608 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: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -549.695468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.695468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211466 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.675 local terms energy: -152.650268 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -472.301985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.301985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.535099 (E_RNA) where: Base-Base interactions energy: -323.994 where: short stacking energy: -137.969 Base-Backbone interact. energy: -1.018 local terms energy: -156.523939 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -36.082 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 9.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -688.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.072404 (E_RNA) where: Base-Base interactions energy: -489.120 where: short stacking energy: -194.899 Base-Backbone interact. energy: -0.435 local terms energy: -199.516850 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -40.237 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -55.039 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -662.955169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.955169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.085120 (E_RNA) where: Base-Base interactions energy: -470.739 where: short stacking energy: -190.135 Base-Backbone interact. energy: -1.782 local terms energy: -193.564422 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -671.856733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.856733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.940455 (E_RNA) where: Base-Base interactions energy: -473.639 where: short stacking energy: -199.494 Base-Backbone interact. energy: -0.624 local terms energy: -197.676958 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -57.715 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -617.749205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.749205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.277083 (E_RNA) where: Base-Base interactions energy: -426.615 where: short stacking energy: -178.847 Base-Backbone interact. energy: -0.260 local terms energy: -191.401747 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -52.914 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: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -679.696390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.696390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.022766 (E_RNA) where: Base-Base interactions energy: -476.135 where: short stacking energy: -188.444 Base-Backbone interact. energy: -0.419 local terms energy: -203.469418 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -573.270247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.983827 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -160.217 Base-Backbone interact. energy: 0.204 local terms energy: -172.342791 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 5.714 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -593.148172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.148172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.077453 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.901 local terms energy: -188.999854 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -35.616 flat angles C4'-P-C4' energy: -36.283 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -545.769523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.769523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454998 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -151.138 Base-Backbone interact. energy: -1.346 local terms energy: -154.607235 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -570.784314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.784314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778660 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.065 local terms energy: -167.179916 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -37.506 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -445.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341305 (E_RNA) where: Base-Base interactions energy: -323.293 where: short stacking energy: -123.744 Base-Backbone interact. energy: -0.413 local terms energy: -126.634803 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -27.257 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -686.594292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.594292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.769028 (E_RNA) where: Base-Base interactions energy: -493.055 where: short stacking energy: -197.309 Base-Backbone interact. energy: -0.947 local terms energy: -192.767026 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -53.855 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -689.769252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.769252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.166500 (E_RNA) where: Base-Base interactions energy: -481.179 where: short stacking energy: -203.786 Base-Backbone interact. energy: -0.390 local terms energy: -208.598193 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -60.742 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -650.679197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.679197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.406183 (E_RNA) where: Base-Base interactions energy: -460.953 where: short stacking energy: -189.484 Base-Backbone interact. energy: 1.042 local terms energy: -197.494380 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -52.563 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -678.548741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.548741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.839238 (E_RNA) where: Base-Base interactions energy: -470.963 where: short stacking energy: -203.113 Base-Backbone interact. energy: -0.061 local terms energy: -207.815254 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -28.762 tors. eta vs tors. theta energy: -63.127 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -606.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026360 (E_RNA) where: Base-Base interactions energy: -430.595 where: short stacking energy: -167.339 Base-Backbone interact. energy: -0.887 local terms energy: -175.543902 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -635.831955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.831955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.011681 (E_RNA) where: Base-Base interactions energy: -449.334 where: short stacking energy: -184.786 Base-Backbone interact. energy: -0.214 local terms energy: -186.463897 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -58.686 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: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -557.583127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.583127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.586380 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -155.082 Base-Backbone interact. energy: -0.324 local terms energy: -154.048923 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -587.092720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.092720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.420445 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.120 local terms energy: -175.353501 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -47.954 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: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -524.246809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.246809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.653431 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -146.254 Base-Backbone interact. energy: 0.502 local terms energy: -162.602130 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -450.058324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.058324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.626441 (E_RNA) where: Base-Base interactions energy: -313.733 where: short stacking energy: -123.254 Base-Backbone interact. energy: -0.805 local terms energy: -138.088888 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -691.950471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.950471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.418993 (E_RNA) where: Base-Base interactions energy: -487.822 where: short stacking energy: -200.705 Base-Backbone interact. energy: -1.950 local terms energy: -202.647261 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -40.004 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -60.481 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: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -678.805367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.805367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.054668 (E_RNA) where: Base-Base interactions energy: -481.671 where: short stacking energy: -197.843 Base-Backbone interact. energy: -1.127 local terms energy: -196.256752 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -59.290 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -679.891741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.891741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.046212 (E_RNA) where: Base-Base interactions energy: -488.000 where: short stacking energy: -215.396 Base-Backbone interact. energy: -0.021 local terms energy: -192.025389 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -35.069 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -64.404 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: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -654.864253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.864253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.305816 (E_RNA) where: Base-Base interactions energy: -465.160 where: short stacking energy: -189.057 Base-Backbone interact. energy: 0.066 local terms energy: -193.211738 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -34.436 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -54.339 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -623.720718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.720718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.363061 (E_RNA) where: Base-Base interactions energy: -438.351 where: short stacking energy: -177.502 Base-Backbone interact. energy: 2.493 local terms energy: -188.504679 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -51.076 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: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -634.802353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.802353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.071881 (E_RNA) where: Base-Base interactions energy: -451.333 where: short stacking energy: -187.545 Base-Backbone interact. energy: -1.906 local terms energy: -181.833296 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -38.844 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -56.403 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: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -602.410752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.410752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844155 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.784 local terms energy: -188.646108 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -560.659978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.060579 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.058 local terms energy: -162.509425 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -562.341447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004479 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -184.630 Base-Backbone interact. energy: -0.426 local terms energy: -155.546950 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -451.405990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.405990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.764905 (E_RNA) where: Base-Base interactions energy: -323.816 where: short stacking energy: -117.129 Base-Backbone interact. energy: -0.103 local terms energy: -131.846074 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -701.190652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.190652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.238904 (E_RNA) where: Base-Base interactions energy: -503.702 where: short stacking energy: -194.174 Base-Backbone interact. energy: -0.502 local terms energy: -197.035466 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -43.574 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -58.749 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: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -696.348748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.348748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.817476 (E_RNA) where: Base-Base interactions energy: -483.405 where: short stacking energy: -207.923 Base-Backbone interact. energy: -0.324 local terms energy: -213.088114 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -66.978 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: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -682.353193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.353193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.815031 (E_RNA) where: Base-Base interactions energy: -477.917 where: short stacking energy: -205.814 Base-Backbone interact. energy: -0.520 local terms energy: -204.378945 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -62.938 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -653.606265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.606265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.825405 (E_RNA) where: Base-Base interactions energy: -464.641 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.226 local terms energy: -188.958082 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -58.267 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -634.366117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.366117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.311209 (E_RNA) where: Base-Base interactions energy: -467.120 where: short stacking energy: -187.794 Base-Backbone interact. energy: -1.028 local terms energy: -171.162789 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 4.945 (S_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: -632.547459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.547459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.658155 (E_RNA) where: Base-Base interactions energy: -435.741 where: short stacking energy: -183.867 Base-Backbone interact. energy: -0.272 local terms energy: -196.645174 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -60.774 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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -622.245747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.245747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.765164 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -180.852 Base-Backbone interact. energy: -0.657 local terms energy: -170.149232 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -36.616 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -53.343 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -597.228550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200285 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -169.625 Base-Backbone interact. energy: -1.504 local terms energy: -163.570988 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.498 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: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -502.678829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.678829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.850658 (E_RNA) where: Base-Base interactions energy: -353.492 where: short stacking energy: -135.526 Base-Backbone interact. energy: -1.018 local terms energy: -153.340781 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 5.172 (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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -484.663878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.663878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572079 (E_RNA) where: Base-Base interactions energy: -341.237 where: short stacking energy: -136.320 Base-Backbone interact. energy: -0.141 local terms energy: -146.193885 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 2.908 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -697.270936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.270936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.470493 (E_RNA) where: Base-Base interactions energy: -493.982 where: short stacking energy: -200.114 Base-Backbone interact. energy: -0.382 local terms energy: -203.106274 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -57.992 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -692.008692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.008692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.959077 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -204.139 Base-Backbone interact. energy: -2.051 local terms energy: -208.427511 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -64.212 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: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -691.625878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.625878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.969255 (E_RNA) where: Base-Base interactions energy: -488.211 where: short stacking energy: -213.524 Base-Backbone interact. energy: -0.023 local terms energy: -203.735602 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -66.254 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: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -665.565025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.565025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.983689 (E_RNA) where: Base-Base interactions energy: -470.851 where: short stacking energy: -197.137 Base-Backbone interact. energy: -0.101 local terms energy: -195.031293 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -61.462 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: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -645.100774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.100774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.392681 (E_RNA) where: Base-Base interactions energy: -467.281 where: short stacking energy: -192.841 Base-Backbone interact. energy: 0.919 local terms energy: -179.030774 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -603.749207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.749207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581563 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.428 local terms energy: -175.113894 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -39.064 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -633.355854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.355854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.289218 (E_RNA) where: Base-Base interactions energy: -453.502 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.299 local terms energy: -180.488122 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -37.979 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -55.779 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: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -613.520515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.520515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.642989 (E_RNA) where: Base-Base interactions energy: -444.853 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.086 local terms energy: -168.704276 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -460.723230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.723230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.385022 (E_RNA) where: Base-Base interactions energy: -331.313 where: short stacking energy: -130.203 Base-Backbone interact. energy: -0.588 local terms energy: -137.484582 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 8.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -472.575045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032303 (E_RNA) where: Base-Base interactions energy: -339.942 where: short stacking energy: -144.402 Base-Backbone interact. energy: 10.751 local terms energy: -148.840537 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 5.457 (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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -702.312633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.312633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.029937 (E_RNA) where: Base-Base interactions energy: -490.010 where: short stacking energy: -191.755 Base-Backbone interact. energy: -0.314 local terms energy: -212.705241 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.031 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -59.778 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -696.454264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.454264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.725801 (E_RNA) where: Base-Base interactions energy: -490.938 where: short stacking energy: -197.376 Base-Backbone interact. energy: -0.075 local terms energy: -205.712703 where: bonds (distance) C4'-P energy: -40.708 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -58.577 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: 19 Temperature: 1.000000 Total energy: -675.105739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.105739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.252240 (E_RNA) where: Base-Base interactions energy: -472.011 where: short stacking energy: -189.394 Base-Backbone interact. energy: -0.005 local terms energy: -203.236713 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -62.019 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: 7 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -672.601783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.601783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.952653 (E_RNA) where: Base-Base interactions energy: -462.647 where: short stacking energy: -196.165 Base-Backbone interact. energy: -0.657 local terms energy: -209.648189 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -66.065 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -656.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.667978 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -191.410 Base-Backbone interact. energy: -0.071 local terms energy: -200.266554 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -64.877 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -628.394732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.394732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.115992 (E_RNA) where: Base-Base interactions energy: -458.871 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.191 local terms energy: -170.053825 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -51.311 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: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -546.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717250 (E_RNA) where: Base-Base interactions energy: -379.814 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.751 local terms energy: -169.152114 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -606.016042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.016042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977792 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -167.861 Base-Backbone interact. energy: 0.948 local terms energy: -172.199279 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -462.511900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.511900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.721492 (E_RNA) where: Base-Base interactions energy: -330.897 where: short stacking energy: -117.804 Base-Backbone interact. energy: 0.830 local terms energy: -145.654423 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 13.210 (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: 19 Temperature: 1.350000 Total energy: -465.021648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.021648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403809 (E_RNA) where: Base-Base interactions energy: -331.004 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.706 local terms energy: -139.693472 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -700.584216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.584216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.549323 (E_RNA) where: Base-Base interactions energy: -488.334 where: short stacking energy: -193.659 Base-Backbone interact. energy: -0.028 local terms energy: -213.186637 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -41.267 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -60.998 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -702.259678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.259678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.685916 (E_RNA) where: Base-Base interactions energy: -476.971 where: short stacking energy: -209.473 Base-Backbone interact. energy: -0.031 local terms energy: -225.682971 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -67.807 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: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -662.208251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.208251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.359171 (E_RNA) where: Base-Base interactions energy: -468.146 where: short stacking energy: -192.144 Base-Backbone interact. energy: -0.135 local terms energy: -194.078214 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -683.924451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.924451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.045116 (E_RNA) where: Base-Base interactions energy: -483.881 where: short stacking energy: -202.556 Base-Backbone interact. energy: -0.072 local terms energy: -200.091211 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -64.619 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -667.233641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.233641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.368693 (E_RNA) where: Base-Base interactions energy: -471.377 where: short stacking energy: -193.527 Base-Backbone interact. energy: -0.255 local terms energy: -195.736558 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -43.633 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -62.009 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -632.050158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.050158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.283396 (E_RNA) where: Base-Base interactions energy: -456.653 where: short stacking energy: -191.250 Base-Backbone interact. energy: -0.005 local terms energy: -176.625102 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -60.318 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -625.137820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.137820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.203160 (E_RNA) where: Base-Base interactions energy: -455.382 where: short stacking energy: -180.797 Base-Backbone interact. energy: -0.025 local terms energy: -169.796552 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -57.732 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -551.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.631092 (E_RNA) where: Base-Base interactions energy: -387.057 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.488 local terms energy: -165.086391 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -483.581593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.581593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.023010 (E_RNA) where: Base-Base interactions energy: -329.911 where: short stacking energy: -130.150 Base-Backbone interact. energy: -0.207 local terms energy: -155.904796 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -473.727721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.727721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.445524 (E_RNA) where: Base-Base interactions energy: -336.255 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.434 local terms energy: -143.756354 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -702.543842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.543842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.030405 (E_RNA) where: Base-Base interactions energy: -485.057 where: short stacking energy: -202.937 Base-Backbone interact. energy: -0.042 local terms energy: -217.931358 where: bonds (distance) C4'-P energy: -39.796 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -66.130 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: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -703.448441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.448441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.527772 (E_RNA) where: Base-Base interactions energy: -487.466 where: short stacking energy: -196.495 Base-Backbone interact. energy: -0.280 local terms energy: -216.781062 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -64.354 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -640.597887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.597887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373406 (E_RNA) where: Base-Base interactions energy: -450.718 where: short stacking energy: -177.310 Base-Backbone interact. energy: -0.371 local terms energy: -191.284686 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -37.700 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -56.441 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: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -684.912091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.912091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.366794 (E_RNA) where: Base-Base interactions energy: -480.472 where: short stacking energy: -208.385 Base-Backbone interact. energy: -0.090 local terms energy: -204.804749 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -63.696 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: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -677.974498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.974498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.110673 (E_RNA) where: Base-Base interactions energy: -475.029 where: short stacking energy: -207.227 Base-Backbone interact. energy: -0.577 local terms energy: -202.505417 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -62.311 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: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -635.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.028976 (E_RNA) where: Base-Base interactions energy: -448.311 where: short stacking energy: -185.867 Base-Backbone interact. energy: -0.048 local terms energy: -187.670056 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -56.335 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -607.249030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.556280 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -177.045 Base-Backbone interact. energy: -0.186 local terms energy: -177.182252 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -39.392 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -57.916 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -569.678063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.678063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.933558 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -172.540 Base-Backbone interact. energy: 3.149 local terms energy: -165.183224 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 8.255 (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: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -488.447548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.447548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.351776 (E_RNA) where: Base-Base interactions energy: -346.508 where: short stacking energy: -138.981 Base-Backbone interact. energy: 0.137 local terms energy: -146.979818 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 4.904 (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: 21 Temperature: 1.350000 Total energy: -483.363021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.129202 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -130.817 Base-Backbone interact. energy: -0.187 local terms energy: -152.556832 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 6.766 (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: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -705.957670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.957670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.995108 (E_RNA) where: Base-Base interactions energy: -504.605 where: short stacking energy: -219.972 Base-Backbone interact. energy: -0.012 local terms energy: -201.378111 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -693.166986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.166986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.582012 (E_RNA) where: Base-Base interactions energy: -497.995 where: short stacking energy: -203.964 Base-Backbone interact. energy: -0.447 local terms energy: -195.140727 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -61.096 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -704.701225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.701225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.101462 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -199.383 Base-Backbone interact. energy: -0.410 local terms energy: -212.516861 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -644.434787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.434787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.851657 (E_RNA) where: Base-Base interactions energy: -471.674 where: short stacking energy: -184.960 Base-Backbone interact. energy: -0.552 local terms energy: -173.625337 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -52.834 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: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -673.176562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.176562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.474633 (E_RNA) where: Base-Base interactions energy: -458.844 where: short stacking energy: -189.237 Base-Backbone interact. energy: -0.033 local terms energy: -214.598252 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -29.339 tors. eta vs tors. theta energy: -64.357 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -647.657456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.657456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.797063 (E_RNA) where: Base-Base interactions energy: -449.273 where: short stacking energy: -190.989 Base-Backbone interact. energy: -0.587 local terms energy: -200.937070 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -64.729 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -607.567654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.567654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.884044 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -169.880 Base-Backbone interact. energy: 1.050 local terms energy: -177.097226 where: bonds (distance) C4'-P energy: -39.327 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -563.805675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.934190 (E_RNA) where: Base-Base interactions energy: -392.478 where: short stacking energy: -171.031 Base-Backbone interact. energy: 1.384 local terms energy: -176.840218 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 4.129 (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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -485.343120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.343120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.148966 (E_RNA) where: Base-Base interactions energy: -344.810 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.587 local terms energy: -145.751937 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -458.028432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.028432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.196345 (E_RNA) where: Base-Base interactions energy: -331.181 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.050 local terms energy: -132.964872 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 6.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -700.592259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.592259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.332588 (E_RNA) where: Base-Base interactions energy: -494.363 where: short stacking energy: -200.937 Base-Backbone interact. energy: -0.038 local terms energy: -206.931495 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -63.358 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -692.406667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.406667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.631339 (E_RNA) where: Base-Base interactions energy: -487.119 where: short stacking energy: -206.415 Base-Backbone interact. energy: -0.018 local terms energy: -205.494786 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -691.779781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.779781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.736188 (E_RNA) where: Base-Base interactions energy: -496.916 where: short stacking energy: -203.163 Base-Backbone interact. energy: 0.062 local terms energy: -195.881555 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -41.201 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -60.273 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -658.432229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.432229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.571444 (E_RNA) where: Base-Base interactions energy: -473.375 where: short stacking energy: -185.179 Base-Backbone interact. energy: -0.300 local terms energy: -184.896849 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -53.785 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -648.459310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.459310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.709429 (E_RNA) where: Base-Base interactions energy: -457.130 where: short stacking energy: -189.227 Base-Backbone interact. energy: -0.151 local terms energy: -191.428309 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -644.574485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.574485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.631940 (E_RNA) where: Base-Base interactions energy: -455.404 where: short stacking energy: -181.802 Base-Backbone interact. energy: 2.600 local terms energy: -192.827797 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -56.100 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -640.496502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.496502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.136962 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -172.243 Base-Backbone interact. energy: -0.607 local terms energy: -194.377631 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -59.033 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -569.112244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514206 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.061 local terms energy: -176.065351 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -38.363 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -45.866 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -531.197997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.197997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710024 (E_RNA) where: Base-Base interactions energy: -365.841 where: short stacking energy: -137.276 Base-Backbone interact. energy: -1.013 local terms energy: -164.856172 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -38.472 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: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -489.855715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.855715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.510883 (E_RNA) where: Base-Base interactions energy: -346.416 where: short stacking energy: -132.353 Base-Backbone interact. energy: -1.267 local terms energy: -144.827788 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -707.127582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.127582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.217679 (E_RNA) where: Base-Base interactions energy: -494.396 where: short stacking energy: -209.759 Base-Backbone interact. energy: -0.360 local terms energy: -212.461374 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -64.061 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -693.081649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.081649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.489473 (E_RNA) where: Base-Base interactions energy: -489.934 where: short stacking energy: -194.382 Base-Backbone interact. energy: -0.002 local terms energy: -203.553361 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -60.386 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -681.176792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.176792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.648022 (E_RNA) where: Base-Base interactions energy: -469.928 where: short stacking energy: -198.675 Base-Backbone interact. energy: -0.020 local terms energy: -211.700300 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -68.132 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -663.371905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.371905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.597905 (E_RNA) where: Base-Base interactions energy: -457.527 where: short stacking energy: -192.512 Base-Backbone interact. energy: -1.202 local terms energy: -204.869478 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -61.333 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -649.560391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.560391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.910633 (E_RNA) where: Base-Base interactions energy: -455.248 where: short stacking energy: -186.731 Base-Backbone interact. energy: -0.295 local terms energy: -194.367845 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -624.134778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.134778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.624819 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -182.356 Base-Backbone interact. energy: -0.484 local terms energy: -177.077225 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -56.293 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: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -629.978941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.978941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.841833 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -176.860 Base-Backbone interact. energy: 1.408 local terms energy: -194.927161 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -539.243537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.243537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636601 (E_RNA) where: Base-Base interactions energy: -370.994 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.174 local terms energy: -172.468756 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 4.393 (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: 24 Temperature: 1.300000 Total energy: -538.521576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.714245 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.245 local terms energy: -161.074310 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -38.872 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -467.202530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.202530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.541762 (E_RNA) where: Base-Base interactions energy: -337.843 where: short stacking energy: -130.226 Base-Backbone interact. energy: -0.804 local terms energy: -136.894087 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -711.720839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.720839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.933151 (E_RNA) where: Base-Base interactions energy: -499.102 where: short stacking energy: -201.098 Base-Backbone interact. energy: -0.152 local terms energy: -212.679171 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -61.001 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: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -693.545336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.545336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.106974 (E_RNA) where: Base-Base interactions energy: -492.933 where: short stacking energy: -201.196 Base-Backbone interact. energy: -1.341 local terms energy: -199.833782 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -61.451 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -681.785313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.785313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.187299 (E_RNA) where: Base-Base interactions energy: -467.431 where: short stacking energy: -196.324 Base-Backbone interact. energy: -0.053 local terms energy: -214.702701 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -65.054 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -651.764073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.764073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.198542 (E_RNA) where: Base-Base interactions energy: -477.134 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.005 local terms energy: -175.059226 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -58.716 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -659.218707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.218707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.543073 (E_RNA) where: Base-Base interactions energy: -479.745 where: short stacking energy: -196.141 Base-Backbone interact. energy: -0.100 local terms energy: -179.697454 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -653.097262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.097262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.370246 (E_RNA) where: Base-Base interactions energy: -456.022 where: short stacking energy: -189.753 Base-Backbone interact. energy: 0.255 local terms energy: -197.603385 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -60.183 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -651.097593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.097593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.334139 (E_RNA) where: Base-Base interactions energy: -468.056 where: short stacking energy: -201.439 Base-Backbone interact. energy: -0.007 local terms energy: -183.271149 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -66.219 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -560.546539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910918 (E_RNA) where: Base-Base interactions energy: -406.654 where: short stacking energy: -153.142 Base-Backbone interact. energy: -0.677 local terms energy: -154.579905 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -44.646 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: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -546.496344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.699521 (E_RNA) where: Base-Base interactions energy: -408.300 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.227 local terms energy: -138.172268 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -36.034 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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -479.555093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.555093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.102852 (E_RNA) where: Base-Base interactions energy: -338.034 where: short stacking energy: -127.836 Base-Backbone interact. energy: -0.195 local terms energy: -145.874214 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -31.838 Dist. restrs. and SS energy: 4.548 (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: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -706.627907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.627907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.229475 (E_RNA) where: Base-Base interactions energy: -483.408 where: short stacking energy: -203.595 Base-Backbone interact. energy: -0.023 local terms energy: -223.798368 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -64.374 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: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -710.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.830741 (E_RNA) where: Base-Base interactions energy: -499.230 where: short stacking energy: -198.447 Base-Backbone interact. energy: -0.220 local terms energy: -211.380551 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -39.324 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -58.003 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: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -701.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.022466 (E_RNA) where: Base-Base interactions energy: -482.969 where: short stacking energy: -205.451 Base-Backbone interact. energy: -0.022 local terms energy: -219.031881 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -46.782 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -69.297 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -655.226992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.226992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.456711 (E_RNA) where: Base-Base interactions energy: -465.806 where: short stacking energy: -182.061 Base-Backbone interact. energy: 0.724 local terms energy: -190.374978 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -55.457 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -647.016172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.016172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.537372 (E_RNA) where: Base-Base interactions energy: -453.477 where: short stacking energy: -195.143 Base-Backbone interact. energy: 0.180 local terms energy: -194.240313 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -629.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.553039 (E_RNA) where: Base-Base interactions energy: -449.192 where: short stacking energy: -181.110 Base-Backbone interact. energy: -0.718 local terms energy: -179.642872 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -54.742 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: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -645.126517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.126517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.750081 (E_RNA) where: Base-Base interactions energy: -458.247 where: short stacking energy: -196.965 Base-Backbone interact. energy: -0.019 local terms energy: -187.484227 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -61.503 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: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -585.816079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111476 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.230 local terms energy: -162.473039 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -583.027407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.027407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.797132 (E_RNA) where: Base-Base interactions energy: -406.576 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.007 local terms energy: -177.214211 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -48.635 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -482.652458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.652458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.327895 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -140.139 Base-Backbone interact. energy: -0.885 local terms energy: -134.332326 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -694.649114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.649114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.989575 (E_RNA) where: Base-Base interactions energy: -486.611 where: short stacking energy: -211.706 Base-Backbone interact. energy: -0.060 local terms energy: -208.318686 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -64.095 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: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -698.158328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.158328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.091174 (E_RNA) where: Base-Base interactions energy: -492.449 where: short stacking energy: -199.473 Base-Backbone interact. energy: -0.015 local terms energy: -206.626756 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -39.144 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -669.388907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.388907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.513959 (E_RNA) where: Base-Base interactions energy: -467.915 where: short stacking energy: -200.950 Base-Backbone interact. energy: -0.023 local terms energy: -201.575091 where: bonds (distance) C4'-P energy: -31.759 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -38.642 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -62.190 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: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -659.359065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.359065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.867949 (E_RNA) where: Base-Base interactions energy: -471.026 where: short stacking energy: -198.104 Base-Backbone interact. energy: -0.349 local terms energy: -188.493011 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -657.213413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.213413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.220625 (E_RNA) where: Base-Base interactions energy: -465.233 where: short stacking energy: -188.870 Base-Backbone interact. energy: -0.173 local terms energy: -193.814297 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -651.492647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.492647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.129865 (E_RNA) where: Base-Base interactions energy: -474.997 where: short stacking energy: -189.493 Base-Backbone interact. energy: 0.560 local terms energy: -177.692040 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -57.503 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -640.094116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.094116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.817635 (E_RNA) where: Base-Base interactions energy: -455.071 where: short stacking energy: -192.292 Base-Backbone interact. energy: -1.466 local terms energy: -184.280847 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -63.265 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -590.077430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.439864 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.685 local terms energy: -179.814976 where: bonds (distance) C4'-P energy: -34.784 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -47.823 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: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -598.254167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.793149 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -167.965 Base-Backbone interact. energy: -1.649 local terms energy: -188.059363 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.919 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -477.416724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.416724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.994838 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.798 local terms energy: -146.344882 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -717.922732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.922732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.401843 (E_RNA) where: Base-Base interactions energy: -493.555 where: short stacking energy: -212.265 Base-Backbone interact. energy: -0.070 local terms energy: -224.776524 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -69.729 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: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -686.544986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.544986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.803517 (E_RNA) where: Base-Base interactions energy: -478.908 where: short stacking energy: -204.084 Base-Backbone interact. energy: -0.023 local terms energy: -207.872675 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -37.435 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -61.587 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -684.637078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.637078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.934850 (E_RNA) where: Base-Base interactions energy: -482.383 where: short stacking energy: -207.300 Base-Backbone interact. energy: -0.056 local terms energy: -202.495780 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -62.491 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -649.978465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.978465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.125207 (E_RNA) where: Base-Base interactions energy: -455.519 where: short stacking energy: -182.276 Base-Backbone interact. energy: -1.256 local terms energy: -193.351068 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -54.240 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: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -656.719190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.719190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.414614 (E_RNA) where: Base-Base interactions energy: -467.984 where: short stacking energy: -197.969 Base-Backbone interact. energy: -0.031 local terms energy: -189.400066 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -60.936 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: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -647.459766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.459766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.463376 (E_RNA) where: Base-Base interactions energy: -472.397 where: short stacking energy: -193.367 Base-Backbone interact. energy: 0.633 local terms energy: -176.699647 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -639.739906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.739906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.409253 (E_RNA) where: Base-Base interactions energy: -448.549 where: short stacking energy: -185.636 Base-Backbone interact. energy: -0.064 local terms energy: -191.796212 where: bonds (distance) C4'-P energy: -36.117 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -609.513446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.513446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296638 (E_RNA) where: Base-Base interactions energy: -427.565 where: short stacking energy: -173.563 Base-Backbone interact. energy: 0.837 local terms energy: -183.568538 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -50.870 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -560.057235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.057235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409010 (E_RNA) where: Base-Base interactions energy: -394.757 where: short stacking energy: -159.498 Base-Backbone interact. energy: -1.076 local terms energy: -164.576323 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -50.435 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: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -461.377073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.377073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.061148 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -118.741 Base-Backbone interact. energy: 2.207 local terms energy: -147.225330 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -30.568 Dist. restrs. and SS energy: 5.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -725.215905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.215905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.470101 (E_RNA) where: Base-Base interactions energy: -503.839 where: short stacking energy: -213.029 Base-Backbone interact. energy: -0.052 local terms energy: -221.578557 where: bonds (distance) C4'-P energy: -36.294 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -69.064 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -689.649352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.649352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.073151 (E_RNA) where: Base-Base interactions energy: -480.578 where: short stacking energy: -201.122 Base-Backbone interact. energy: -0.012 local terms energy: -209.483358 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -64.155 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -668.347215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.347215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.515051 (E_RNA) where: Base-Base interactions energy: -459.635 where: short stacking energy: -198.703 Base-Backbone interact. energy: -0.549 local terms energy: -208.330508 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -60.136 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -674.099741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.099741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143697 (E_RNA) where: Base-Base interactions energy: -482.646 where: short stacking energy: -204.180 Base-Backbone interact. energy: -0.073 local terms energy: -192.424043 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -41.037 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -62.519 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -652.875386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.875386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.093731 (E_RNA) where: Base-Base interactions energy: -457.911 where: short stacking energy: -192.528 Base-Backbone interact. energy: -0.017 local terms energy: -195.165458 where: bonds (distance) C4'-P energy: -33.253 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -55.716 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -653.448771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.448771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.890283 (E_RNA) where: Base-Base interactions energy: -479.427 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.023 local terms energy: -174.440045 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -60.449 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: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -632.224812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.224812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.339389 (E_RNA) where: Base-Base interactions energy: -456.398 where: short stacking energy: -185.410 Base-Backbone interact. energy: -0.238 local terms energy: -175.703571 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -51.678 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -604.370022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346229 (E_RNA) where: Base-Base interactions energy: -424.791 where: short stacking energy: -173.854 Base-Backbone interact. energy: -0.064 local terms energy: -180.491397 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -57.386 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: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -567.469913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.469913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709672 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.322 local terms energy: -162.477247 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -469.948059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.948059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.750463 (E_RNA) where: Base-Base interactions energy: -323.718 where: short stacking energy: -121.807 Base-Backbone interact. energy: 0.636 local terms energy: -152.668108 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -692.597298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.597298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.689775 (E_RNA) where: Base-Base interactions energy: -493.585 where: short stacking energy: -210.595 Base-Backbone interact. energy: 0.335 local terms energy: -199.439797 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -61.718 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: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -703.280859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.280859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.667434 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -203.696 Base-Backbone interact. energy: -0.103 local terms energy: -210.335574 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -64.976 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -682.394139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.394139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.759766 (E_RNA) where: Base-Base interactions energy: -483.946 where: short stacking energy: -198.336 Base-Backbone interact. energy: -0.013 local terms energy: -198.801488 where: bonds (distance) C4'-P energy: -36.645 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -62.510 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: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -662.167417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.167417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.952731 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -183.150 Base-Backbone interact. energy: 1.074 local terms energy: -197.282116 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -55.895 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: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -640.331500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.331500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.901340 (E_RNA) where: Base-Base interactions energy: -449.826 where: short stacking energy: -192.297 Base-Backbone interact. energy: -0.079 local terms energy: -190.996375 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -58.157 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -642.499435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.499435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.613532 (E_RNA) where: Base-Base interactions energy: -461.757 where: short stacking energy: -188.194 Base-Backbone interact. energy: -0.119 local terms energy: -180.737603 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -55.551 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -635.479657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.479657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.115295 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -188.785 Base-Backbone interact. energy: -0.552 local terms energy: -188.578711 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -36.101 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -57.403 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -597.151299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406770 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.091 local terms energy: -173.663519 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -564.632211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.632211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914273 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.005 local terms energy: -162.849550 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -483.042822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.042822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.043890 (E_RNA) where: Base-Base interactions energy: -340.823 where: short stacking energy: -138.786 Base-Backbone interact. energy: 1.745 local terms energy: -148.966446 where: bonds (distance) C4'-P energy: -33.568 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 5.001 (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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -704.914190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.079563 (E_RNA) where: Base-Base interactions energy: -489.490 where: short stacking energy: -213.182 Base-Backbone interact. energy: -0.001 local terms energy: -215.588856 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -66.168 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: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -694.310420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.310420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.734914 (E_RNA) where: Base-Base interactions energy: -488.781 where: short stacking energy: -200.790 Base-Backbone interact. energy: 0.558 local terms energy: -206.511870 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -61.807 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: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -680.368031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.368031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.997175 (E_RNA) where: Base-Base interactions energy: -481.922 where: short stacking energy: -195.906 Base-Backbone interact. energy: -0.174 local terms energy: -198.901874 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -57.101 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -684.646538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.646538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.806240 (E_RNA) where: Base-Base interactions energy: -485.338 where: short stacking energy: -203.532 Base-Backbone interact. energy: 1.919 local terms energy: -201.387146 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -64.964 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -640.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.288386 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -191.567 Base-Backbone interact. energy: -0.718 local terms energy: -189.419507 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -644.930328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.930328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.313722 (E_RNA) where: Base-Base interactions energy: -447.576 where: short stacking energy: -182.405 Base-Backbone interact. energy: 0.372 local terms energy: -198.109248 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -57.156 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: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -619.803835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.803835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.957167 (E_RNA) where: Base-Base interactions energy: -436.794 where: short stacking energy: -175.080 Base-Backbone interact. energy: -0.296 local terms energy: -182.867393 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -56.827 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: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -630.883269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.883269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.669683 (E_RNA) where: Base-Base interactions energy: -451.586 where: short stacking energy: -187.533 Base-Backbone interact. energy: 0.516 local terms energy: -180.599690 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -36.513 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -56.637 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -559.068955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.068955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.487375 (E_RNA) where: Base-Base interactions energy: -390.846 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.688 local terms energy: -167.953059 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -470.307475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.307475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.872037 (E_RNA) where: Base-Base interactions energy: -340.792 where: short stacking energy: -135.121 Base-Backbone interact. energy: -1.856 local terms energy: -133.224727 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -29.493 Dist. restrs. and SS energy: 5.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -704.473460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.473460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.751290 (E_RNA) where: Base-Base interactions energy: -488.262 where: short stacking energy: -191.680 Base-Backbone interact. energy: -0.123 local terms energy: -216.366143 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -63.527 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: 32 Temperature: 0.950000 Total energy: -704.724361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.724361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.001431 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -210.396 Base-Backbone interact. energy: -0.308 local terms energy: -212.614141 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -66.483 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: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -682.119510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.119510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.600004 (E_RNA) where: Base-Base interactions energy: -479.085 where: short stacking energy: -196.069 Base-Backbone interact. energy: -0.169 local terms energy: -203.345912 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -37.562 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -673.135375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.135375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.603090 (E_RNA) where: Base-Base interactions energy: -475.662 where: short stacking energy: -188.593 Base-Backbone interact. energy: -0.120 local terms energy: -197.821237 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -61.523 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -667.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.368922 (E_RNA) where: Base-Base interactions energy: -464.475 where: short stacking energy: -205.986 Base-Backbone interact. energy: -0.249 local terms energy: -203.644529 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -66.501 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: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -621.563955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.563955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.096824 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -171.043 Base-Backbone interact. energy: -0.858 local terms energy: -183.765600 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -48.357 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -642.761557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.761557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.367839 (E_RNA) where: Base-Base interactions energy: -452.273 where: short stacking energy: -192.301 Base-Backbone interact. energy: -0.779 local terms energy: -190.315948 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -61.857 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -623.937428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.937428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.111328 (E_RNA) where: Base-Base interactions energy: -445.426 where: short stacking energy: -173.957 Base-Backbone interact. energy: -0.941 local terms energy: -177.743790 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -40.881 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -574.633265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.289679 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -167.339 Base-Backbone interact. energy: 1.723 local terms energy: -152.928366 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -484.557732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.557732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.484514 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -144.757 Base-Backbone interact. energy: -1.366 local terms energy: -135.658777 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -34.455 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -705.004856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.004856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.142833 (E_RNA) where: Base-Base interactions energy: -485.778 where: short stacking energy: -215.222 Base-Backbone interact. energy: -0.029 local terms energy: -219.335779 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -65.115 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -708.632797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.632797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.681198 (E_RNA) where: Base-Base interactions energy: -490.548 where: short stacking energy: -212.840 Base-Backbone interact. energy: -0.939 local terms energy: -217.193936 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -66.012 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -685.814582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.046841 (E_RNA) where: Base-Base interactions energy: -478.134 where: short stacking energy: -202.324 Base-Backbone interact. energy: -0.333 local terms energy: -207.579331 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -681.924688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.924688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.266759 (E_RNA) where: Base-Base interactions energy: -484.834 where: short stacking energy: -199.709 Base-Backbone interact. energy: -0.043 local terms energy: -198.389906 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -35.426 tors. eta vs tors. theta energy: -62.823 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -663.413680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.742289 (E_RNA) where: Base-Base interactions energy: -466.888 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.070 local terms energy: -196.783922 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -66.297 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -635.844041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.844041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.931522 (E_RNA) where: Base-Base interactions energy: -450.731 where: short stacking energy: -193.301 Base-Backbone interact. energy: -0.212 local terms energy: -184.989388 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -54.036 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: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -612.548100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.548100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.359522 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.185 local terms energy: -174.549719 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -51.689 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: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -584.786048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.786048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712244 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -159.842 Base-Backbone interact. energy: -1.197 local terms energy: -176.669923 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.793 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -542.821438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.826841 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.278 local terms energy: -150.975426 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -38.488 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -454.837203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.837203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.569245 (E_RNA) where: Base-Base interactions energy: -311.235 where: short stacking energy: -125.767 Base-Backbone interact. energy: 0.705 local terms energy: -146.038996 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -28.653 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: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -709.956903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.956903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.067298 (E_RNA) where: Base-Base interactions energy: -492.838 where: short stacking energy: -210.702 Base-Backbone interact. energy: -0.501 local terms energy: -216.728108 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -688.885976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.885976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.004746 (E_RNA) where: Base-Base interactions energy: -475.116 where: short stacking energy: -197.511 Base-Backbone interact. energy: -0.014 local terms energy: -213.874360 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -63.653 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -689.806869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.806869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.923410 (E_RNA) where: Base-Base interactions energy: -478.497 where: short stacking energy: -204.459 Base-Backbone interact. energy: -0.044 local terms energy: -211.382351 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -66.097 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -665.650896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.650896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.047274 (E_RNA) where: Base-Base interactions energy: -467.375 where: short stacking energy: -192.969 Base-Backbone interact. energy: -0.069 local terms energy: -198.603918 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -61.992 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: 34 Temperature: 1.100000 Total energy: -660.200311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.200311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.534297 (E_RNA) where: Base-Base interactions energy: -455.732 where: short stacking energy: -190.936 Base-Backbone interact. energy: -0.418 local terms energy: -204.384640 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -38.967 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -59.809 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -660.425838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.763366 (E_RNA) where: Base-Base interactions energy: -482.938 where: short stacking energy: -196.070 Base-Backbone interact. energy: 0.237 local terms energy: -178.062253 where: bonds (distance) C4'-P energy: -34.291 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -631.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.841503 (E_RNA) where: Base-Base interactions energy: -449.922 where: short stacking energy: -185.226 Base-Backbone interact. energy: -0.520 local terms energy: -181.399882 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -60.518 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: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -595.061564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.061564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791516 (E_RNA) where: Base-Base interactions energy: -415.630 where: short stacking energy: -165.586 Base-Backbone interact. energy: -1.071 local terms energy: -179.089684 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -543.445119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.445119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.895092 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.445 local terms energy: -172.774539 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -40.923 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: 34 Temperature: 1.350000 Total energy: -481.995670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.995670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.867581 (E_RNA) where: Base-Base interactions energy: -356.125 where: short stacking energy: -145.693 Base-Backbone interact. energy: -0.880 local terms energy: -134.862752 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -708.871927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.086087 (E_RNA) where: Base-Base interactions energy: -490.290 where: short stacking energy: -203.029 Base-Backbone interact. energy: -0.039 local terms energy: -218.756524 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -63.335 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -696.420442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.420442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.881640 (E_RNA) where: Base-Base interactions energy: -487.459 where: short stacking energy: -202.174 Base-Backbone interact. energy: -0.013 local terms energy: -209.409294 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -37.178 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -65.330 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: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -684.717071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.717071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.811320 (E_RNA) where: Base-Base interactions energy: -473.882 where: short stacking energy: -206.590 Base-Backbone interact. energy: -0.104 local terms energy: -210.824434 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -62.986 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -659.061283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.061283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.224449 (E_RNA) where: Base-Base interactions energy: -467.612 where: short stacking energy: -192.654 Base-Backbone interact. energy: -0.009 local terms energy: -191.603633 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -56.394 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: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -650.886934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.886934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.764278 (E_RNA) where: Base-Base interactions energy: -465.660 where: short stacking energy: -194.741 Base-Backbone interact. energy: -0.018 local terms energy: -186.086303 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -38.461 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -61.584 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -658.560346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.560346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.898502 (E_RNA) where: Base-Base interactions energy: -473.562 where: short stacking energy: -193.292 Base-Backbone interact. energy: -0.344 local terms energy: -184.992316 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -37.231 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -63.073 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -635.661021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.661021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.858891 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -180.574 Base-Backbone interact. energy: -0.383 local terms energy: -191.567501 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -54.217 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -600.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970434 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -175.109 Base-Backbone interact. energy: -0.101 local terms energy: -163.478623 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -45.059 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -533.243532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.243532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.750011 (E_RNA) where: Base-Base interactions energy: -382.143 where: short stacking energy: -149.913 Base-Backbone interact. energy: -0.546 local terms energy: -151.060200 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -484.007133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.007133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.688444 (E_RNA) where: Base-Base interactions energy: -338.419 where: short stacking energy: -137.900 Base-Backbone interact. energy: 0.696 local terms energy: -159.965565 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 13.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -698.555539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.555539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.947961 (E_RNA) where: Base-Base interactions energy: -482.684 where: short stacking energy: -216.904 Base-Backbone interact. energy: -0.007 local terms energy: -216.256973 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -67.754 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: 36 Temperature: 0.950000 Total energy: -688.198317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.198317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.394006 (E_RNA) where: Base-Base interactions energy: -473.100 where: short stacking energy: -191.650 Base-Backbone interact. energy: -0.213 local terms energy: -215.080677 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -37.549 flat angles C4'-P-C4' energy: -45.993 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -57.733 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -696.148810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.148810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.223581 (E_RNA) where: Base-Base interactions energy: -480.170 where: short stacking energy: -201.365 Base-Backbone interact. energy: -0.097 local terms energy: -215.956160 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -63.544 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: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -661.748623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.748623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.590982 (E_RNA) where: Base-Base interactions energy: -459.974 where: short stacking energy: -181.968 Base-Backbone interact. energy: -0.602 local terms energy: -202.015513 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -59.195 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -661.511266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.511266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.208823 (E_RNA) where: Base-Base interactions energy: -462.792 where: short stacking energy: -187.633 Base-Backbone interact. energy: 0.433 local terms energy: -199.849968 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -62.056 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -649.021944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.021944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.076470 (E_RNA) where: Base-Base interactions energy: -457.039 where: short stacking energy: -194.530 Base-Backbone interact. energy: -0.010 local terms energy: -193.027073 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -33.289 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -60.371 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: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -634.687520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.687520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.349370 (E_RNA) where: Base-Base interactions energy: -452.368 where: short stacking energy: -182.020 Base-Backbone interact. energy: -0.031 local terms energy: -183.950348 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -606.733608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046253 (E_RNA) where: Base-Base interactions energy: -433.086 where: short stacking energy: -160.189 Base-Backbone interact. energy: 0.042 local terms energy: -174.003005 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.594 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -564.619246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.619246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.701044 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -170.673 Base-Backbone interact. energy: -0.261 local terms energy: -150.333661 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -41.249 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -479.461976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.461976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.518072 (E_RNA) where: Base-Base interactions energy: -351.063 where: short stacking energy: -127.518 Base-Backbone interact. energy: 0.800 local terms energy: -134.255122 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -695.324777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.324777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.757850 (E_RNA) where: Base-Base interactions energy: -495.120 where: short stacking energy: -214.398 Base-Backbone interact. energy: 0.800 local terms energy: -201.437414 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -692.664831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.664831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.008209 (E_RNA) where: Base-Base interactions energy: -485.113 where: short stacking energy: -203.053 Base-Backbone interact. energy: -0.037 local terms energy: -207.857974 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -64.916 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: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -692.573191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.573191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.830196 (E_RNA) where: Base-Base interactions energy: -477.312 where: short stacking energy: -205.176 Base-Backbone interact. energy: -0.020 local terms energy: -215.497881 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -65.088 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: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -674.401971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.401971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.909574 (E_RNA) where: Base-Base interactions energy: -469.687 where: short stacking energy: -200.503 Base-Backbone interact. energy: -0.298 local terms energy: -204.923608 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -677.219575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.219575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.752340 (E_RNA) where: Base-Base interactions energy: -467.764 where: short stacking energy: -200.525 Base-Backbone interact. energy: -0.123 local terms energy: -209.865557 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -41.126 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -68.952 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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -630.721219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.721219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.311109 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -183.381 Base-Backbone interact. energy: 0.153 local terms energy: -181.574136 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -53.813 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -646.392264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.392264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.039405 (E_RNA) where: Base-Base interactions energy: -458.066 where: short stacking energy: -187.089 Base-Backbone interact. energy: 0.030 local terms energy: -189.003324 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -59.247 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -615.642746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.642746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.436340 (E_RNA) where: Base-Base interactions energy: -449.097 where: short stacking energy: -181.932 Base-Backbone interact. energy: -0.083 local terms energy: -167.256968 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -56.455 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -569.819705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.504745 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -159.801 Base-Backbone interact. energy: 1.038 local terms energy: -159.150647 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -469.400070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.400070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.825177 (E_RNA) where: Base-Base interactions energy: -347.298 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.546 local terms energy: -128.981594 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -708.448537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.448537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.805167 (E_RNA) where: Base-Base interactions energy: -496.972 where: short stacking energy: -220.277 Base-Backbone interact. energy: -0.307 local terms energy: -211.526292 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -68.293 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: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -696.007714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.007714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.433116 (E_RNA) where: Base-Base interactions energy: -492.508 where: short stacking energy: -211.338 Base-Backbone interact. energy: -0.012 local terms energy: -203.912983 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -63.284 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -686.784680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.784680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.168786 (E_RNA) where: Base-Base interactions energy: -471.903 where: short stacking energy: -205.543 Base-Backbone interact. energy: -0.282 local terms energy: -214.983747 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -61.057 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -672.276328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.276328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.533623 (E_RNA) where: Base-Base interactions energy: -483.325 where: short stacking energy: -204.700 Base-Backbone interact. energy: -0.326 local terms energy: -188.883044 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -59.834 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -659.443477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.443477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.113633 (E_RNA) where: Base-Base interactions energy: -449.993 where: short stacking energy: -196.114 Base-Backbone interact. energy: -0.144 local terms energy: -209.977054 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -644.201403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.201403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.353426 (E_RNA) where: Base-Base interactions energy: -450.703 where: short stacking energy: -192.145 Base-Backbone interact. energy: -0.321 local terms energy: -193.329404 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -639.941768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.941768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.400335 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -188.893 Base-Backbone interact. energy: -0.109 local terms energy: -185.964417 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -38.447 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -633.776337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.776337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.536697 (E_RNA) where: Base-Base interactions energy: -448.735 where: short stacking energy: -179.643 Base-Backbone interact. energy: -0.042 local terms energy: -185.759506 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -57.035 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: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -577.206232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910369 (E_RNA) where: Base-Base interactions energy: -417.499 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.174 local terms energy: -160.237649 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -51.593 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -457.636726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.636726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.840213 (E_RNA) where: Base-Base interactions energy: -318.926 where: short stacking energy: -127.629 Base-Backbone interact. energy: -1.002 local terms energy: -143.912223 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 6.203 (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: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -711.408274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.408274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.595865 (E_RNA) where: Base-Base interactions energy: -489.944 where: short stacking energy: -195.595 Base-Backbone interact. energy: -0.050 local terms energy: -221.600942 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -61.862 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -685.248250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.248250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.661450 (E_RNA) where: Base-Base interactions energy: -484.969 where: short stacking energy: -205.084 Base-Backbone interact. energy: 1.764 local terms energy: -202.457001 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -59.615 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: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -683.893770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.893770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.443508 (E_RNA) where: Base-Base interactions energy: -486.247 where: short stacking energy: -188.030 Base-Backbone interact. energy: -0.126 local terms energy: -198.071205 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -668.010875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.010875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.463777 (E_RNA) where: Base-Base interactions energy: -477.609 where: short stacking energy: -195.059 Base-Backbone interact. energy: -0.008 local terms energy: -192.846354 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -62.183 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -657.760315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.760315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.253674 (E_RNA) where: Base-Base interactions energy: -471.642 where: short stacking energy: -198.098 Base-Backbone interact. energy: -0.123 local terms energy: -186.488557 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -653.430673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.430673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.775262 (E_RNA) where: Base-Base interactions energy: -472.406 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.113 local terms energy: -181.256051 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -55.446 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -637.635135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.635135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.634270 (E_RNA) where: Base-Base interactions energy: -439.544 where: short stacking energy: -178.778 Base-Backbone interact. energy: -0.215 local terms energy: -198.875487 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -57.486 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -587.346282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.346282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.682635 (E_RNA) where: Base-Base interactions energy: -417.073 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.600 local terms energy: -170.009151 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -590.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.979929 (E_RNA) where: Base-Base interactions energy: -427.067 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.987 local terms energy: -162.925985 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -494.974201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.974201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.877010 (E_RNA) where: Base-Base interactions energy: -375.695 where: short stacking energy: -141.708 Base-Backbone interact. energy: -0.843 local terms energy: -119.338704 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -34.035 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: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -702.318377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.318377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.581038 (E_RNA) where: Base-Base interactions energy: -486.306 where: short stacking energy: -202.288 Base-Backbone interact. energy: -0.330 local terms energy: -215.945382 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -692.543487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.543487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.782070 (E_RNA) where: Base-Base interactions energy: -479.790 where: short stacking energy: -212.891 Base-Backbone interact. energy: -0.003 local terms energy: -212.988886 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -69.302 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: 40 Temperature: 1.000000 Total energy: -682.415212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.415212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.726422 (E_RNA) where: Base-Base interactions energy: -485.225 where: short stacking energy: -201.898 Base-Backbone interact. energy: 0.012 local terms energy: -197.513282 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -666.965751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.890312 (E_RNA) where: Base-Base interactions energy: -463.744 where: short stacking energy: -197.666 Base-Backbone interact. energy: -0.570 local terms energy: -203.576728 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -670.494267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.494267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.182266 (E_RNA) where: Base-Base interactions energy: -466.535 where: short stacking energy: -189.583 Base-Backbone interact. energy: 0.697 local terms energy: -205.344775 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -39.475 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -63.125 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: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -658.064781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.064781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.082542 (E_RNA) where: Base-Base interactions energy: -461.885 where: short stacking energy: -192.676 Base-Backbone interact. energy: -0.674 local terms energy: -195.522924 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -633.915680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.915680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.219695 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.177 local terms energy: -185.536091 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -54.978 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: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -615.923414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.923414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.566145 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -190.607 Base-Backbone interact. energy: -0.322 local terms energy: -179.878752 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -29.211 tors. eta vs tors. theta energy: -53.930 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: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -607.283254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.630955 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.168 local terms energy: -186.825031 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -41.488 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.733 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: 40 Temperature: 1.350000 Total energy: -538.298160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.617938 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -155.037 Base-Backbone interact. energy: 1.541 local terms energy: -156.801962 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -39.781 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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -705.317357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.317357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.674637 (E_RNA) where: Base-Base interactions energy: -491.140 where: short stacking energy: -206.472 Base-Backbone interact. energy: -0.952 local terms energy: -213.582337 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -63.656 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -707.224574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.224574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.558292 (E_RNA) where: Base-Base interactions energy: -487.506 where: short stacking energy: -210.908 Base-Backbone interact. energy: 0.216 local terms energy: -220.268290 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -64.325 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -699.388342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.388342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.346918 (E_RNA) where: Base-Base interactions energy: -491.133 where: short stacking energy: -218.796 Base-Backbone interact. energy: -0.035 local terms energy: -209.178962 where: bonds (distance) C4'-P energy: -38.780 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -31.917 tors. eta vs tors. theta energy: -65.329 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -681.768800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.768800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.196694 (E_RNA) where: Base-Base interactions energy: -475.165 where: short stacking energy: -202.482 Base-Backbone interact. energy: -1.106 local terms energy: -206.925857 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -650.681829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.681829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.138833 (E_RNA) where: Base-Base interactions energy: -461.147 where: short stacking energy: -202.280 Base-Backbone interact. energy: -0.058 local terms energy: -189.934540 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -645.486308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.486308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.815407 (E_RNA) where: Base-Base interactions energy: -459.119 where: short stacking energy: -184.965 Base-Backbone interact. energy: -0.431 local terms energy: -186.264670 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -58.519 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: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -632.847076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.847076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.207820 (E_RNA) where: Base-Base interactions energy: -467.630 where: short stacking energy: -197.997 Base-Backbone interact. energy: -0.050 local terms energy: -165.527771 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -63.797 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -588.442008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.758386 (E_RNA) where: Base-Base interactions energy: -428.833 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.147 local terms energy: -159.777452 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -50.108 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -577.944764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.944764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.091871 (E_RNA) where: Base-Base interactions energy: -417.679 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.109 local terms energy: -161.304098 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -538.603452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.603452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.988500 (E_RNA) where: Base-Base interactions energy: -381.742 where: short stacking energy: -158.020 Base-Backbone interact. energy: 0.529 local terms energy: -157.774968 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -38.658 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -46.774 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: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -707.914797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.914797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.430849 (E_RNA) where: Base-Base interactions energy: -501.639 where: short stacking energy: -212.922 Base-Backbone interact. energy: -2.527 local terms energy: -204.265093 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -699.513708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.513708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.786314 (E_RNA) where: Base-Base interactions energy: -493.279 where: short stacking energy: -206.245 Base-Backbone interact. energy: -0.164 local terms energy: -206.343576 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -62.981 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -672.550617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.550617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.649173 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -202.632 Base-Backbone interact. energy: -0.092 local terms energy: -197.807272 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -58.219 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -654.874536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.874536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.213183 (E_RNA) where: Base-Base interactions energy: -456.106 where: short stacking energy: -183.108 Base-Backbone interact. energy: -0.275 local terms energy: -198.832371 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -56.300 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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -647.160620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.160620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.597408 (E_RNA) where: Base-Base interactions energy: -461.224 where: short stacking energy: -192.454 Base-Backbone interact. energy: -0.103 local terms energy: -186.270375 where: bonds (distance) C4'-P energy: -32.460 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -60.740 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: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -632.360902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.360902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.442723 (E_RNA) where: Base-Base interactions energy: -446.887 where: short stacking energy: -194.063 Base-Backbone interact. energy: -0.804 local terms energy: -184.751471 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -57.132 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -628.206043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.206043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.536785 (E_RNA) where: Base-Base interactions energy: -443.320 where: short stacking energy: -182.511 Base-Backbone interact. energy: 0.139 local terms energy: -185.356147 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -54.329 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -550.024328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.339829 (E_RNA) where: Base-Base interactions energy: -389.415 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.673 local terms energy: -160.252371 where: bonds (distance) C4'-P energy: -35.029 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -38.844 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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -573.893096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.457079 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.575 local terms energy: -163.232106 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -41.267 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -580.894481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.057925 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -159.896 Base-Backbone interact. energy: -0.140 local terms energy: -169.159465 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -45.684 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: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -704.822794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.822794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.903575 (E_RNA) where: Base-Base interactions energy: -478.042 where: short stacking energy: -214.137 Base-Backbone interact. energy: -0.953 local terms energy: -225.908761 where: bonds (distance) C4'-P energy: -39.146 bonds (distance) P-C4' energy: -36.842 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -693.699298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.699298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.371472 (E_RNA) where: Base-Base interactions energy: -488.797 where: short stacking energy: -204.630 Base-Backbone interact. energy: -0.002 local terms energy: -205.572488 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -63.145 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: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -686.852022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.852022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.526775 (E_RNA) where: Base-Base interactions energy: -491.048 where: short stacking energy: -201.592 Base-Backbone interact. energy: -0.066 local terms energy: -196.412887 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -35.735 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -65.607 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -669.780887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.780887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.960660 (E_RNA) where: Base-Base interactions energy: -467.104 where: short stacking energy: -190.522 Base-Backbone interact. energy: -0.088 local terms energy: -202.768786 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -654.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.054186 (E_RNA) where: Base-Base interactions energy: -471.181 where: short stacking energy: -194.758 Base-Backbone interact. energy: -0.009 local terms energy: -183.864101 where: bonds (distance) C4'-P energy: -32.836 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -61.526 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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -629.341120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.341120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.662502 (E_RNA) where: Base-Base interactions energy: -458.202 where: short stacking energy: -192.623 Base-Backbone interact. energy: -0.297 local terms energy: -171.162935 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -609.690870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.995064 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.294 local terms energy: -176.169805 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -50.293 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: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -589.913943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192766 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -149.704 Base-Backbone interact. energy: 0.008 local terms energy: -171.829679 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -568.559150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226436 (E_RNA) where: Base-Base interactions energy: -412.077 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.248 local terms energy: -156.901755 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -48.621 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -571.054090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.054090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.730936 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.451 local terms energy: -164.218364 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -46.731 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -708.401293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.401293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.753421 (E_RNA) where: Base-Base interactions energy: -484.119 where: short stacking energy: -195.988 Base-Backbone interact. energy: -0.589 local terms energy: -224.044666 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -65.959 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -696.516684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.516684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.958052 (E_RNA) where: Base-Base interactions energy: -498.110 where: short stacking energy: -200.305 Base-Backbone interact. energy: 0.305 local terms energy: -201.153322 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -63.963 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -683.988788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.988788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.102392 (E_RNA) where: Base-Base interactions energy: -474.516 where: short stacking energy: -195.896 Base-Backbone interact. energy: -0.002 local terms energy: -209.583626 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -58.644 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -670.754760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.754760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.185893 (E_RNA) where: Base-Base interactions energy: -476.870 where: short stacking energy: -196.150 Base-Backbone interact. energy: -0.950 local terms energy: -193.366190 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -35.813 flat angles C4'-P-C4' energy: -39.369 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -58.795 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -665.677071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.677071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.318080 (E_RNA) where: Base-Base interactions energy: -461.651 where: short stacking energy: -204.701 Base-Backbone interact. energy: -0.128 local terms energy: -204.538958 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -600.517535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635821 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.547 local terms energy: -174.140351 where: bonds (distance) C4'-P energy: -37.874 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -39.296 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: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -583.305321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362688 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.135 local terms energy: -162.027451 where: bonds (distance) C4'-P energy: -28.617 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -43.031 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: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -598.023189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060501 (E_RNA) where: Base-Base interactions energy: -411.113 where: short stacking energy: -167.638 Base-Backbone interact. energy: -2.450 local terms energy: -185.497298 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -49.259 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: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -591.736407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.736407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541570 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.131 local terms energy: -184.208738 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -568.959038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.959038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976894 (E_RNA) where: Base-Base interactions energy: -404.837 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.082 local terms energy: -165.058386 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -691.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.984636 (E_RNA) where: Base-Base interactions energy: -483.403 where: short stacking energy: -211.732 Base-Backbone interact. energy: -0.171 local terms energy: -208.410018 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -64.727 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: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -696.881955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.881955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.985008 (E_RNA) where: Base-Base interactions energy: -495.696 where: short stacking energy: -210.189 Base-Backbone interact. energy: -0.001 local terms energy: -202.288099 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -681.434869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.434869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.825976 (E_RNA) where: Base-Base interactions energy: -483.856 where: short stacking energy: -198.157 Base-Backbone interact. energy: -0.303 local terms energy: -197.666646 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -39.268 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -60.616 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -689.244081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.244081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.874783 (E_RNA) where: Base-Base interactions energy: -480.290 where: short stacking energy: -200.712 Base-Backbone interact. energy: -0.002 local terms energy: -209.582803 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -64.277 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -655.845711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.845711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.936236 (E_RNA) where: Base-Base interactions energy: -464.135 where: short stacking energy: -191.954 Base-Backbone interact. energy: -0.193 local terms energy: -191.608409 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -32.373 tors. eta vs tors. theta energy: -58.387 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -639.109650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.109650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.609766 (E_RNA) where: Base-Base interactions energy: -451.090 where: short stacking energy: -180.729 Base-Backbone interact. energy: -0.104 local terms energy: -188.415238 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -57.126 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: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -602.643374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.643374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328027 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.551 local terms energy: -169.760634 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -592.716890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443850 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.292 local terms energy: -164.866964 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -54.841 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: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -581.865319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.865319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.412411 (E_RNA) where: Base-Base interactions energy: -415.998 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.268 local terms energy: -166.146163 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -44.862 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: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -552.009987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.739445 (E_RNA) where: Base-Base interactions energy: -385.153 where: short stacking energy: -136.119 Base-Backbone interact. energy: -0.135 local terms energy: -167.450649 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -46.412 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: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -703.717707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.717707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.232821 (E_RNA) where: Base-Base interactions energy: -484.304 where: short stacking energy: -205.545 Base-Backbone interact. energy: -0.181 local terms energy: -219.747727 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -65.767 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -690.608081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.608081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.936365 (E_RNA) where: Base-Base interactions energy: -477.023 where: short stacking energy: -199.684 Base-Backbone interact. energy: -0.230 local terms energy: -213.683131 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -64.212 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: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -693.479231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.479231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.975986 (E_RNA) where: Base-Base interactions energy: -494.762 where: short stacking energy: -197.739 Base-Backbone interact. energy: -0.143 local terms energy: -199.071149 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -44.473 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -61.930 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -681.545898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.545898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.124214 (E_RNA) where: Base-Base interactions energy: -476.815 where: short stacking energy: -207.702 Base-Backbone interact. energy: -0.010 local terms energy: -205.299010 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -664.957716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.957716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.511096 (E_RNA) where: Base-Base interactions energy: -473.137 where: short stacking energy: -185.629 Base-Backbone interact. energy: -0.296 local terms energy: -192.078641 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -38.703 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -59.013 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: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -614.574350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.574350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.769852 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.368 local terms energy: -181.599733 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -645.569699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.569699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.350022 (E_RNA) where: Base-Base interactions energy: -459.427 where: short stacking energy: -184.017 Base-Backbone interact. energy: -0.127 local terms energy: -186.795640 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -58.213 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: 46 Temperature: 1.250000 Total energy: -581.792831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.792831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.460663 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -172.533 Base-Backbone interact. energy: -0.844 local terms energy: -180.117590 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -53.711 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: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -557.011054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.011054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711137 (E_RNA) where: Base-Base interactions energy: -409.540 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.741 local terms energy: -147.430091 where: bonds (distance) C4'-P energy: -35.275 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -579.737884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300944 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -167.251 Base-Backbone interact. energy: -1.381 local terms energy: -160.107028 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.637 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: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -707.475833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.475833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.592820 (E_RNA) where: Base-Base interactions energy: -501.024 where: short stacking energy: -207.205 Base-Backbone interact. energy: -2.154 local terms energy: -204.414840 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -61.589 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: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -707.629266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.629266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.262296 (E_RNA) where: Base-Base interactions energy: -495.950 where: short stacking energy: -216.169 Base-Backbone interact. energy: -0.353 local terms energy: -211.959128 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -699.919392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.919392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.387090 (E_RNA) where: Base-Base interactions energy: -490.272 where: short stacking energy: -208.923 Base-Backbone interact. energy: -0.051 local terms energy: -211.063920 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -665.720764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.720764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.576226 (E_RNA) where: Base-Base interactions energy: -454.327 where: short stacking energy: -177.902 Base-Backbone interact. energy: -0.055 local terms energy: -212.193634 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -60.218 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: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -655.827791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.827791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.685130 (E_RNA) where: Base-Base interactions energy: -455.088 where: short stacking energy: -188.780 Base-Backbone interact. energy: -1.092 local terms energy: -200.505641 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -68.388 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: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -647.855933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.855933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.078622 (E_RNA) where: Base-Base interactions energy: -449.470 where: short stacking energy: -190.923 Base-Backbone interact. energy: -0.312 local terms energy: -198.297396 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -59.656 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: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -621.998300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.998300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.417271 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -180.627 Base-Backbone interact. energy: -1.313 local terms energy: -177.070372 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -58.965 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: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -603.499867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.499867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341229 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.046 local terms energy: -170.641007 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -551.722565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.701758 (E_RNA) where: Base-Base interactions energy: -392.070 where: short stacking energy: -151.581 Base-Backbone interact. energy: 1.530 local terms energy: -163.161877 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -43.055 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -565.276639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244670 (E_RNA) where: Base-Base interactions energy: -391.854 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.271 local terms energy: -174.119264 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.604 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: 1, replica: 3 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -710.892345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.892345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.103491 (E_RNA) where: Base-Base interactions energy: -513.168 where: short stacking energy: -201.977 Base-Backbone interact. energy: -0.836 local terms energy: -197.100002 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -693.004687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.004687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.121624 (E_RNA) where: Base-Base interactions energy: -480.784 where: short stacking energy: -208.715 Base-Backbone interact. energy: -0.136 local terms energy: -212.201700 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -62.264 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: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -681.014759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.014759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.297562 (E_RNA) where: Base-Base interactions energy: -484.320 where: short stacking energy: -206.565 Base-Backbone interact. energy: -0.026 local terms energy: -196.951561 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -62.234 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: 48 Temperature: 1.050000 Total energy: -683.603940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.603940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.926311 (E_RNA) where: Base-Base interactions energy: -480.034 where: short stacking energy: -197.791 Base-Backbone interact. energy: 0.230 local terms energy: -204.123157 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -62.721 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: 48 Temperature: 1.100000 Total energy: -664.637186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.637186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.003581 (E_RNA) where: Base-Base interactions energy: -459.784 where: short stacking energy: -190.730 Base-Backbone interact. energy: -0.348 local terms energy: -204.871573 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -647.625453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.625453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.599928 (E_RNA) where: Base-Base interactions energy: -457.416 where: short stacking energy: -192.507 Base-Backbone interact. energy: -0.023 local terms energy: -191.161122 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -61.864 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -618.591401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.591401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.985849 (E_RNA) where: Base-Base interactions energy: -426.651 where: short stacking energy: -178.535 Base-Backbone interact. energy: -1.289 local terms energy: -191.046007 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -38.879 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -56.598 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -606.922065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.922065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523358 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.243 local terms energy: -174.633495 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -28.590 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -560.586504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.586504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194884 (E_RNA) where: Base-Base interactions energy: -405.378 where: short stacking energy: -155.053 Base-Backbone interact. energy: -0.163 local terms energy: -155.653068 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -552.232729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.232729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.126689 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -157.131 Base-Backbone interact. energy: 0.311 local terms energy: -159.965732 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -715.152957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.152957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.635608 (E_RNA) where: Base-Base interactions energy: -499.715 where: short stacking energy: -204.783 Base-Backbone interact. energy: -0.179 local terms energy: -215.741743 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -45.786 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -63.341 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -675.357687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.357687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.873599 (E_RNA) where: Base-Base interactions energy: -479.975 where: short stacking energy: -199.831 Base-Backbone interact. energy: -0.126 local terms energy: -195.772605 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -37.576 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -60.488 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -678.373261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.557734 (E_RNA) where: Base-Base interactions energy: -483.079 where: short stacking energy: -212.878 Base-Backbone interact. energy: -0.057 local terms energy: -195.422098 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -684.335977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.335977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.690379 (E_RNA) where: Base-Base interactions energy: -487.075 where: short stacking energy: -196.116 Base-Backbone interact. energy: -0.156 local terms energy: -197.458837 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -63.891 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: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -673.819975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.819975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.363120 (E_RNA) where: Base-Base interactions energy: -475.341 where: short stacking energy: -205.518 Base-Backbone interact. energy: -0.642 local terms energy: -198.379419 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -68.211 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -651.501828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.501828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.385566 (E_RNA) where: Base-Base interactions energy: -463.665 where: short stacking energy: -198.581 Base-Backbone interact. energy: -0.945 local terms energy: -188.775970 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -625.513084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.513084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.644753 (E_RNA) where: Base-Base interactions energy: -452.969 where: short stacking energy: -181.845 Base-Backbone interact. energy: -0.281 local terms energy: -173.393873 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -60.005 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -565.268562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.662595 (E_RNA) where: Base-Base interactions energy: -386.687 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.686 local terms energy: -178.289512 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -611.440314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.440314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.696086 (E_RNA) where: Base-Base interactions energy: -439.954 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.013 local terms energy: -171.729112 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -39.974 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -52.768 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -577.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.972134 (E_RNA) where: Base-Base interactions energy: -427.434 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.379 local terms energy: -150.158908 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -46.826 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: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -713.476785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.476785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.601385 (E_RNA) where: Base-Base interactions energy: -505.040 where: short stacking energy: -210.096 Base-Backbone interact. energy: -0.726 local terms energy: -207.835606 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -65.378 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: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -690.653115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.653115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.936293 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -201.200 Base-Backbone interact. energy: -0.405 local terms energy: -203.367495 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -59.321 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -706.031984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.031984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.308176 (E_RNA) where: Base-Base interactions energy: -495.885 where: short stacking energy: -204.909 Base-Backbone interact. energy: 0.825 local terms energy: -211.248055 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -63.407 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -668.135871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.135871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.670157 (E_RNA) where: Base-Base interactions energy: -472.970 where: short stacking energy: -197.436 Base-Backbone interact. energy: 0.009 local terms energy: -195.709606 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -656.003508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.003508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.248630 (E_RNA) where: Base-Base interactions energy: -465.570 where: short stacking energy: -182.698 Base-Backbone interact. energy: -0.383 local terms energy: -190.296528 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -62.303 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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -629.250236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.250236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.753058 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -181.166 Base-Backbone interact. energy: -0.267 local terms energy: -192.428550 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -39.542 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -584.322562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074532 (E_RNA) where: Base-Base interactions energy: -426.695 where: short stacking energy: -162.992 Base-Backbone interact. energy: 0.322 local terms energy: -158.701537 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -654.122813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.122813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.544723 (E_RNA) where: Base-Base interactions energy: -459.566 where: short stacking energy: -187.733 Base-Backbone interact. energy: 0.609 local terms energy: -195.588052 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -58.112 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -566.640256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.640256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031486 (E_RNA) where: Base-Base interactions energy: -420.924 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.849 local terms energy: -145.258510 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -39.347 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -573.134889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306400 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.413 local terms energy: -161.386693 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -51.725 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: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -706.306578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.306578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.710437 (E_RNA) where: Base-Base interactions energy: -488.837 where: short stacking energy: -195.528 Base-Backbone interact. energy: -0.878 local terms energy: -216.996098 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -63.392 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -693.781200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.781200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.483733 (E_RNA) where: Base-Base interactions energy: -483.873 where: short stacking energy: -201.598 Base-Backbone interact. energy: -0.005 local terms energy: -212.605594 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -689.350934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.350934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.002112 (E_RNA) where: Base-Base interactions energy: -482.211 where: short stacking energy: -208.658 Base-Backbone interact. energy: -0.102 local terms energy: -207.689278 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -61.182 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -660.867398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.867398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.245357 (E_RNA) where: Base-Base interactions energy: -458.564 where: short stacking energy: -194.739 Base-Backbone interact. energy: -0.065 local terms energy: -202.617025 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -62.833 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: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -657.273974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.273974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.559896 (E_RNA) where: Base-Base interactions energy: -476.233 where: short stacking energy: -193.678 Base-Backbone interact. energy: -0.302 local terms energy: -181.024779 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -656.382446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.382446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.978465 (E_RNA) where: Base-Base interactions energy: -464.321 where: short stacking energy: -195.331 Base-Backbone interact. energy: -0.843 local terms energy: -191.814107 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -57.936 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: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -615.093942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.647039 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.107 local terms energy: -171.610724 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.012 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: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -606.763150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.186027 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -166.197 Base-Backbone interact. energy: 0.312 local terms energy: -177.737885 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -50.055 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -553.627302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.627302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123271 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -148.383 Base-Backbone interact. energy: -2.185 local terms energy: -160.681166 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -42.176 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -582.651215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.651215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.283732 (E_RNA) where: Base-Base interactions energy: -418.985 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.333 local terms energy: -163.966285 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -55.106 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -719.247561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.247561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.509485 (E_RNA) where: Base-Base interactions energy: -510.704 where: short stacking energy: -207.241 Base-Backbone interact. energy: -1.474 local terms energy: -207.331963 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -64.138 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: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -700.841646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.841646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.031391 (E_RNA) where: Base-Base interactions energy: -495.909 where: short stacking energy: -188.572 Base-Backbone interact. energy: -0.500 local terms energy: -204.622394 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -61.612 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -692.625770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.625770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.061617 (E_RNA) where: Base-Base interactions energy: -487.037 where: short stacking energy: -200.996 Base-Backbone interact. energy: -0.320 local terms energy: -205.704847 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -28.622 tors. eta vs tors. theta energy: -65.118 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: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -662.954844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.954844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.751424 (E_RNA) where: Base-Base interactions energy: -469.280 where: short stacking energy: -188.301 Base-Backbone interact. energy: 0.260 local terms energy: -194.731139 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -54.951 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -666.176467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.176467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.927838 (E_RNA) where: Base-Base interactions energy: -464.159 where: short stacking energy: -179.055 Base-Backbone interact. energy: 0.930 local terms energy: -203.697985 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -661.518775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.093996 (E_RNA) where: Base-Base interactions energy: -461.345 where: short stacking energy: -188.469 Base-Backbone interact. energy: 0.418 local terms energy: -201.167052 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -55.499 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -604.849311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.849311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.743421 (E_RNA) where: Base-Base interactions energy: -425.093 where: short stacking energy: -168.979 Base-Backbone interact. energy: -1.083 local terms energy: -179.567175 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -611.186757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.186757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341844 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -187.866 Base-Backbone interact. energy: -0.042 local terms energy: -176.395246 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -59.643 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -568.991575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.991575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206999 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -155.409 Base-Backbone interact. energy: -1.617 local terms energy: -159.816410 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -46.037 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -551.172385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771791 (E_RNA) where: Base-Base interactions energy: -381.019 where: short stacking energy: -144.865 Base-Backbone interact. energy: -0.106 local terms energy: -170.646381 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -722.671771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.671771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.346794 (E_RNA) where: Base-Base interactions energy: -509.591 where: short stacking energy: -216.914 Base-Backbone interact. energy: -2.988 local terms energy: -210.768660 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -66.941 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -697.342691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.342691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.050798 (E_RNA) where: Base-Base interactions energy: -490.038 where: short stacking energy: -213.068 Base-Backbone interact. energy: -0.322 local terms energy: -207.691743 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -63.650 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: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -690.378208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.378208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.601463 (E_RNA) where: Base-Base interactions energy: -472.732 where: short stacking energy: -194.731 Base-Backbone interact. energy: -1.968 local terms energy: -215.901461 where: bonds (distance) C4'-P energy: -37.334 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -41.819 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -62.987 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -668.251652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.251652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.133264 (E_RNA) where: Base-Base interactions energy: -466.311 where: short stacking energy: -200.669 Base-Backbone interact. energy: 1.173 local terms energy: -203.995834 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -670.002417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.002417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.215219 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -194.911 Base-Backbone interact. energy: -0.049 local terms energy: -206.687819 where: bonds (distance) C4'-P energy: -36.994 bonds (distance) P-C4' energy: -34.595 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -627.228932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.228932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.559028 (E_RNA) where: Base-Base interactions energy: -456.807 where: short stacking energy: -179.763 Base-Backbone interact. energy: -0.154 local terms energy: -170.598229 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -53.621 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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -613.783271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.783271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.795322 (E_RNA) where: Base-Base interactions energy: -442.370 where: short stacking energy: -186.703 Base-Backbone interact. energy: -0.343 local terms energy: -172.082470 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -55.467 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -597.332501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637807 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -173.003 Base-Backbone interact. energy: -0.360 local terms energy: -174.010059 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -51.721 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: 53 Temperature: 1.300000 Total energy: -566.139564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.139564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673342 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -166.923 Base-Backbone interact. energy: 0.603 local terms energy: -151.832357 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -43.328 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: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -572.956420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.956420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765020 (E_RNA) where: Base-Base interactions energy: -404.765 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.640 local terms energy: -168.360257 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -44.877 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: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -713.032756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.032756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.628097 (E_RNA) where: Base-Base interactions energy: -502.554 where: short stacking energy: -204.141 Base-Backbone interact. energy: -0.266 local terms energy: -210.809001 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -63.659 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -691.177625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.177625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.858492 (E_RNA) where: Base-Base interactions energy: -498.137 where: short stacking energy: -207.699 Base-Backbone interact. energy: -0.222 local terms energy: -193.499279 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -60.346 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -676.694695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.694695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.133454 (E_RNA) where: Base-Base interactions energy: -480.760 where: short stacking energy: -201.466 Base-Backbone interact. energy: -0.044 local terms energy: -196.328848 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -61.394 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -678.953762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.953762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.144430 (E_RNA) where: Base-Base interactions energy: -478.931 where: short stacking energy: -196.415 Base-Backbone interact. energy: -0.025 local terms energy: -200.187865 where: bonds (distance) C4'-P energy: -34.999 bonds (distance) P-C4' energy: -37.403 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -61.510 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -649.064881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.064881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.230052 (E_RNA) where: Base-Base interactions energy: -459.644 where: short stacking energy: -186.675 Base-Backbone interact. energy: -0.075 local terms energy: -189.511539 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -58.639 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: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -646.783897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.783897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.860577 (E_RNA) where: Base-Base interactions energy: -461.403 where: short stacking energy: -185.974 Base-Backbone interact. energy: -0.247 local terms energy: -185.209729 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -56.954 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -629.136155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.136155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.316745 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.221 local terms energy: -183.657862 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -53.179 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -602.958865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.958865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789615 (E_RNA) where: Base-Base interactions energy: -425.554 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.734 local terms energy: -177.501291 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -35.700 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -58.570 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -563.536393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.536393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.766234 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.396 local terms energy: -161.563520 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -42.900 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: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -571.682885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.931196 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.053 local terms energy: -153.777739 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -51.586 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: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -704.524773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.524773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.410151 (E_RNA) where: Base-Base interactions energy: -494.133 where: short stacking energy: -205.001 Base-Backbone interact. energy: -0.026 local terms energy: -211.251497 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -60.194 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -692.703508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.703508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.989232 (E_RNA) where: Base-Base interactions energy: -485.690 where: short stacking energy: -210.763 Base-Backbone interact. energy: 0.339 local terms energy: -207.638039 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -66.063 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: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -692.916830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.916830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.610572 (E_RNA) where: Base-Base interactions energy: -488.198 where: short stacking energy: -206.821 Base-Backbone interact. energy: -0.139 local terms energy: -205.273300 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -35.984 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -674.885435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.885435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.273780 (E_RNA) where: Base-Base interactions energy: -479.967 where: short stacking energy: -196.986 Base-Backbone interact. energy: -0.182 local terms energy: -195.124615 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -618.957324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.957324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.527134 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.432 local terms energy: -182.775120 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -36.534 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -52.562 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -652.375869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.375869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.087792 (E_RNA) where: Base-Base interactions energy: -464.379 where: short stacking energy: -202.782 Base-Backbone interact. energy: 1.193 local terms energy: -189.901782 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -58.920 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -622.923850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.923850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.074234 (E_RNA) where: Base-Base interactions energy: -439.112 where: short stacking energy: -183.247 Base-Backbone interact. energy: -0.160 local terms energy: -183.801442 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -598.312452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609392 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -171.824 Base-Backbone interact. energy: -0.212 local terms energy: -174.162065 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -570.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.793149 (E_RNA) where: Base-Base interactions energy: -404.485 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.234 local terms energy: -166.073681 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -44.123 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -562.655839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.655839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099265 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.942 local terms energy: -160.743848 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -709.808000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.808000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.918035 (E_RNA) where: Base-Base interactions energy: -487.888 where: short stacking energy: -209.213 Base-Backbone interact. energy: -0.295 local terms energy: -221.735338 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -692.823215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.823215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.398231 (E_RNA) where: Base-Base interactions energy: -484.158 where: short stacking energy: -201.928 Base-Backbone interact. energy: -0.021 local terms energy: -209.219425 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -673.942486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.942486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.232379 (E_RNA) where: Base-Base interactions energy: -467.674 where: short stacking energy: -197.774 Base-Backbone interact. energy: -0.033 local terms energy: -206.525390 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -62.190 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -675.206607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.206607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.685373 (E_RNA) where: Base-Base interactions energy: -477.105 where: short stacking energy: -193.145 Base-Backbone interact. energy: -0.008 local terms energy: -198.572388 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -62.936 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: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -658.254419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.254419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.571612 (E_RNA) where: Base-Base interactions energy: -459.889 where: short stacking energy: -193.736 Base-Backbone interact. energy: -0.303 local terms energy: -198.379502 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -63.750 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: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -631.533178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.533178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.972280 (E_RNA) where: Base-Base interactions energy: -444.771 where: short stacking energy: -184.452 Base-Backbone interact. energy: -0.019 local terms energy: -187.181495 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -57.210 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -611.738362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.738362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.193003 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -177.077 Base-Backbone interact. energy: 1.347 local terms energy: -177.787084 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -53.744 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -624.088806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.088806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.282308 (E_RNA) where: Base-Base interactions energy: -438.261 where: short stacking energy: -173.420 Base-Backbone interact. energy: -0.165 local terms energy: -185.856343 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -53.705 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -557.231867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.231867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731645 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.693 local terms energy: -153.410887 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -532.689777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.689777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572383 (E_RNA) where: Base-Base interactions energy: -385.433 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.472 local terms energy: -147.667173 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -43.056 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: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -717.845378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.845378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.168982 (E_RNA) where: Base-Base interactions energy: -505.900 where: short stacking energy: -215.152 Base-Backbone interact. energy: -0.052 local terms energy: -212.217516 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -68.839 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -683.008432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.008432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.218220 (E_RNA) where: Base-Base interactions energy: -472.620 where: short stacking energy: -203.025 Base-Backbone interact. energy: -0.035 local terms energy: -210.563091 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -29.338 tors. eta vs tors. theta energy: -65.797 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -686.778887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.778887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.448179 (E_RNA) where: Base-Base interactions energy: -476.818 where: short stacking energy: -197.839 Base-Backbone interact. energy: -0.052 local terms energy: -210.578494 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -692.133569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.133569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.885678 (E_RNA) where: Base-Base interactions energy: -483.463 where: short stacking energy: -200.203 Base-Backbone interact. energy: -0.010 local terms energy: -209.412343 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -664.097145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.097145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.398149 (E_RNA) where: Base-Base interactions energy: -468.460 where: short stacking energy: -195.380 Base-Backbone interact. energy: -0.121 local terms energy: -195.817837 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -63.020 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -660.295472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.295472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.580090 (E_RNA) where: Base-Base interactions energy: -460.734 where: short stacking energy: -197.142 Base-Backbone interact. energy: -0.007 local terms energy: -199.839420 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -64.481 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: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -622.793908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.793908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.972137 (E_RNA) where: Base-Base interactions energy: -443.753 where: short stacking energy: -182.273 Base-Backbone interact. energy: -0.267 local terms energy: -178.952745 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -598.270504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.926099 (E_RNA) where: Base-Base interactions energy: -434.335 where: short stacking energy: -174.753 Base-Backbone interact. energy: 0.015 local terms energy: -164.605812 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.956 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: 57 Temperature: 1.300000 Total energy: -569.122232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.122232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617949 (E_RNA) where: Base-Base interactions energy: -412.158 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.207 local terms energy: -157.253289 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -47.324 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -580.591428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.591428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067457 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -162.414 Base-Backbone interact. energy: -1.319 local terms energy: -173.059973 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -704.694011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.694011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.924699 (E_RNA) where: Base-Base interactions energy: -493.145 where: short stacking energy: -208.052 Base-Backbone interact. energy: -0.167 local terms energy: -211.613157 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -707.858163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.858163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.388229 (E_RNA) where: Base-Base interactions energy: -504.710 where: short stacking energy: -215.016 Base-Backbone interact. energy: 0.319 local terms energy: -203.997851 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -64.868 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -703.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.827516 (E_RNA) where: Base-Base interactions energy: -487.201 where: short stacking energy: -213.166 Base-Backbone interact. energy: 0.195 local terms energy: -216.821341 where: bonds (distance) C4'-P energy: -35.350 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -65.652 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: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -670.005898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.005898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.227259 (E_RNA) where: Base-Base interactions energy: -469.336 where: short stacking energy: -201.217 Base-Backbone interact. energy: -0.385 local terms energy: -200.506061 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -67.035 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -650.569576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.569576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.668653 (E_RNA) where: Base-Base interactions energy: -457.479 where: short stacking energy: -187.437 Base-Backbone interact. energy: -0.100 local terms energy: -193.089208 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -58.550 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: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -641.564367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.564367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.833034 (E_RNA) where: Base-Base interactions energy: -458.738 where: short stacking energy: -185.576 Base-Backbone interact. energy: -0.088 local terms energy: -183.006710 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -619.576516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.576516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.071976 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.245 local terms energy: -183.928487 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -607.591011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243435 (E_RNA) where: Base-Base interactions energy: -426.132 where: short stacking energy: -175.511 Base-Backbone interact. energy: 0.524 local terms energy: -182.635412 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -53.340 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -560.112939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.380545 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -151.187 Base-Backbone interact. energy: 5.019 local terms energy: -169.639583 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -44.528 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: 58 Temperature: 1.350000 Total energy: -569.370173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.663912 (E_RNA) where: Base-Base interactions energy: -425.781 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.382 local terms energy: -143.501042 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -49.849 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -708.828421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.828421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.154161 (E_RNA) where: Base-Base interactions energy: -494.029 where: short stacking energy: -214.811 Base-Backbone interact. energy: -0.078 local terms energy: -215.047804 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -63.424 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: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -688.045338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.045338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.259336 (E_RNA) where: Base-Base interactions energy: -481.406 where: short stacking energy: -203.100 Base-Backbone interact. energy: -0.003 local terms energy: -206.849684 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -62.019 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -690.355541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.355541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.453087 (E_RNA) where: Base-Base interactions energy: -476.014 where: short stacking energy: -201.426 Base-Backbone interact. energy: -0.139 local terms energy: -214.300554 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -63.505 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -679.118850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.118850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.320729 (E_RNA) where: Base-Base interactions energy: -488.092 where: short stacking energy: -209.767 Base-Backbone interact. energy: -0.119 local terms energy: -191.109366 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -61.029 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -638.285650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.285650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.433907 (E_RNA) where: Base-Base interactions energy: -463.743 where: short stacking energy: -186.190 Base-Backbone interact. energy: -0.179 local terms energy: -174.511821 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -55.692 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -628.350699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.350699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.319254 (E_RNA) where: Base-Base interactions energy: -453.362 where: short stacking energy: -191.702 Base-Backbone interact. energy: -0.043 local terms energy: -175.914073 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -38.785 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.743 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: 59 Temperature: 1.200000 Total energy: -628.844442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.844442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298609 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.446 local terms energy: -190.656725 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -53.203 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -580.182410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.131524 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -156.768 Base-Backbone interact. energy: 1.928 local terms energy: -161.269252 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -48.785 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: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -595.343674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.343674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.635983 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.171 local terms energy: -176.428693 where: bonds (distance) C4'-P energy: -36.672 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.367 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: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -583.526732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.896490 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -179.137 Base-Backbone interact. energy: 2.328 local terms energy: -158.421039 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.092 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -704.540437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.540437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.706819 (E_RNA) where: Base-Base interactions energy: -495.004 where: short stacking energy: -204.972 Base-Backbone interact. energy: -0.040 local terms energy: -209.662808 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -705.937360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.937360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.186982 (E_RNA) where: Base-Base interactions energy: -497.866 where: short stacking energy: -215.519 Base-Backbone interact. energy: -0.018 local terms energy: -208.302707 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -67.926 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: 60 Temperature: 1.000000 Total energy: -679.027623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.027623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.516708 (E_RNA) where: Base-Base interactions energy: -481.039 where: short stacking energy: -194.846 Base-Backbone interact. energy: -1.132 local terms energy: -197.346384 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -62.464 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -668.141088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.141088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.339066 (E_RNA) where: Base-Base interactions energy: -465.827 where: short stacking energy: -193.803 Base-Backbone interact. energy: -0.392 local terms energy: -202.120363 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -59.555 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: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -630.741773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.741773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.923502 (E_RNA) where: Base-Base interactions energy: -453.085 where: short stacking energy: -189.419 Base-Backbone interact. energy: -0.108 local terms energy: -177.730085 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -54.455 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: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -650.420684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.420684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.639635 (E_RNA) where: Base-Base interactions energy: -466.878 where: short stacking energy: -190.920 Base-Backbone interact. energy: -0.570 local terms energy: -183.190910 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -59.181 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: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -624.297903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.297903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.348469 (E_RNA) where: Base-Base interactions energy: -441.452 where: short stacking energy: -176.887 Base-Backbone interact. energy: -0.038 local terms energy: -183.858181 where: bonds (distance) C4'-P energy: -34.303 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -54.948 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: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -584.768824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.235127 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.275 local terms energy: -180.380619 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.296 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: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -579.784780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.784780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.947630 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.034 local terms energy: -154.391430 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.087 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: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -619.214277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.214277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.344875 (E_RNA) where: Base-Base interactions energy: -434.629 where: short stacking energy: -179.357 Base-Backbone interact. energy: -0.011 local terms energy: -185.705390 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -62.487 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: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -707.202789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.202789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.345084 (E_RNA) where: Base-Base interactions energy: -496.288 where: short stacking energy: -201.474 Base-Backbone interact. energy: 0.411 local terms energy: -211.467758 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -697.731506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.731506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.955868 (E_RNA) where: Base-Base interactions energy: -466.656 where: short stacking energy: -203.945 Base-Backbone interact. energy: -0.014 local terms energy: -231.285706 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -68.814 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -691.355717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.355717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.892651 (E_RNA) where: Base-Base interactions energy: -500.419 where: short stacking energy: -201.882 Base-Backbone interact. energy: -0.441 local terms energy: -191.032561 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -63.844 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -682.444384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.444384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.961662 (E_RNA) where: Base-Base interactions energy: -465.679 where: short stacking energy: -187.781 Base-Backbone interact. energy: -0.708 local terms energy: -216.574513 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -65.291 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -653.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.385340 (E_RNA) where: Base-Base interactions energy: -453.735 where: short stacking energy: -179.924 Base-Backbone interact. energy: -0.318 local terms energy: -200.332722 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -34.237 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -59.951 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -642.373779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.074775 (E_RNA) where: Base-Base interactions energy: -443.796 where: short stacking energy: -189.284 Base-Backbone interact. energy: 0.109 local terms energy: -199.386946 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -27.059 tors. eta vs tors. theta energy: -62.553 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -620.174592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.174592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.221011 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -182.604 Base-Backbone interact. energy: -1.516 local terms energy: -176.719294 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -55.327 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -598.831522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.831522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.206330 (E_RNA) where: Base-Base interactions energy: -425.842 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.288 local terms energy: -174.076427 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -540.253857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.253857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.820598 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.171 local terms energy: -151.760015 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -37.063 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -584.772465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.772465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786664 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.247 local terms energy: -160.801011 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -53.367 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: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -694.185704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.185704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.299369 (E_RNA) where: Base-Base interactions energy: -498.175 where: short stacking energy: -197.374 Base-Backbone interact. energy: 0.182 local terms energy: -196.306266 where: bonds (distance) C4'-P energy: -33.152 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -56.865 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: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -699.304349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.304349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.372689 (E_RNA) where: Base-Base interactions energy: -491.659 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.098 local terms energy: -207.614848 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -64.854 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -681.423909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.423909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.869424 (E_RNA) where: Base-Base interactions energy: -481.119 where: short stacking energy: -207.223 Base-Backbone interact. energy: -0.003 local terms energy: -200.747757 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -65.744 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -678.009591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.009591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.110144 (E_RNA) where: Base-Base interactions energy: -476.678 where: short stacking energy: -189.421 Base-Backbone interact. energy: -0.614 local terms energy: -200.818549 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -36.192 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -63.363 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -651.529102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.529102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.549457 (E_RNA) where: Base-Base interactions energy: -462.902 where: short stacking energy: -191.641 Base-Backbone interact. energy: -0.053 local terms energy: -189.593785 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -36.187 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -63.961 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: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -647.981500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.981500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.564277 (E_RNA) where: Base-Base interactions energy: -456.068 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.070 local terms energy: -192.425714 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -57.996 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -630.579039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.579039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.855966 (E_RNA) where: Base-Base interactions energy: -439.485 where: short stacking energy: -179.893 Base-Backbone interact. energy: -0.933 local terms energy: -190.437636 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -57.529 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -616.115211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.115211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.265671 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -180.807 Base-Backbone interact. energy: 1.232 local terms energy: -175.288563 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -45.813 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: 9, replica: 5 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -614.563888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.563888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.864623 (E_RNA) where: Base-Base interactions energy: -429.459 where: short stacking energy: -177.047 Base-Backbone interact. energy: -0.861 local terms energy: -185.544607 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -57.316 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -521.341896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.341896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.668209 (E_RNA) where: Base-Base interactions energy: -365.729 where: short stacking energy: -135.427 Base-Backbone interact. energy: -0.607 local terms energy: -155.332125 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -30.958 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: 63 Temperature: 0.900000 Total energy: -697.048236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.048236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.494610 (E_RNA) where: Base-Base interactions energy: -510.021 where: short stacking energy: -195.065 Base-Backbone interact. energy: -0.341 local terms energy: -187.132206 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -55.782 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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -681.604978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.604978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.883210 (E_RNA) where: Base-Base interactions energy: -479.028 where: short stacking energy: -208.757 Base-Backbone interact. energy: -0.008 local terms energy: -202.847225 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -675.554266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.554266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.704815 (E_RNA) where: Base-Base interactions energy: -482.843 where: short stacking energy: -188.085 Base-Backbone interact. energy: 0.532 local terms energy: -193.394379 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -40.935 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -676.141866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.141866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.474611 (E_RNA) where: Base-Base interactions energy: -477.390 where: short stacking energy: -194.343 Base-Backbone interact. energy: -1.875 local terms energy: -197.210099 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -63.759 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: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -636.678759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.678759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.986694 (E_RNA) where: Base-Base interactions energy: -460.478 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.151 local terms energy: -176.357290 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -57.135 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -630.931482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.931482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.157694 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -186.746 Base-Backbone interact. energy: -0.102 local terms energy: -180.865685 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -57.031 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -629.394519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.394519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.875944 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -179.457 Base-Backbone interact. energy: -0.019 local terms energy: -202.017640 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -56.903 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -621.038303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.038303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.409401 (E_RNA) where: Base-Base interactions energy: -436.479 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.505 local terms energy: -184.425187 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -37.932 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -593.891156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005707 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.606 local terms energy: -191.155490 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -50.038 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -544.101000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.101000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868637 (E_RNA) where: Base-Base interactions energy: -391.044 where: short stacking energy: -149.747 Base-Backbone interact. energy: -0.521 local terms energy: -155.303644 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -705.674615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.674615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.806252 (E_RNA) where: Base-Base interactions energy: -491.435 where: short stacking energy: -201.672 Base-Backbone interact. energy: -0.012 local terms energy: -214.359850 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -63.459 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -686.192764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.192764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.512510 (E_RNA) where: Base-Base interactions energy: -486.165 where: short stacking energy: -201.646 Base-Backbone interact. energy: -0.255 local terms energy: -200.092606 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -685.182713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.182713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.283786 (E_RNA) where: Base-Base interactions energy: -484.868 where: short stacking energy: -203.664 Base-Backbone interact. energy: -0.139 local terms energy: -201.276982 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -38.816 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -681.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.434493 (E_RNA) where: Base-Base interactions energy: -471.277 where: short stacking energy: -195.399 Base-Backbone interact. energy: -0.830 local terms energy: -210.327903 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -35.560 tors. eta vs tors. theta energy: -60.654 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -676.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.335539 (E_RNA) where: Base-Base interactions energy: -480.731 where: short stacking energy: -202.359 Base-Backbone interact. energy: -0.017 local terms energy: -195.587222 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -35.076 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -60.425 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -631.666586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.666586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.409898 (E_RNA) where: Base-Base interactions energy: -446.594 where: short stacking energy: -184.776 Base-Backbone interact. energy: -0.089 local terms energy: -185.727655 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -54.943 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -619.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.960186 (E_RNA) where: Base-Base interactions energy: -439.317 where: short stacking energy: -188.575 Base-Backbone interact. energy: -0.139 local terms energy: -180.504024 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -54.377 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: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -591.868684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.868684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.671663 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -155.009 Base-Backbone interact. energy: 0.396 local terms energy: -172.590442 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -53.469 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: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -565.181937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.181937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.937946 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -156.819 Base-Backbone interact. energy: 0.404 local terms energy: -181.050644 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -562.534097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969695 (E_RNA) where: Base-Base interactions energy: -397.395 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.786 local terms energy: -164.789133 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -49.261 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -699.121074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.121074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.918196 (E_RNA) where: Base-Base interactions energy: -484.990 where: short stacking energy: -200.878 Base-Backbone interact. energy: 0.236 local terms energy: -215.163506 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -64.754 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -705.426350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.426350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.642732 (E_RNA) where: Base-Base interactions energy: -499.174 where: short stacking energy: -200.665 Base-Backbone interact. energy: -0.148 local terms energy: -206.321050 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -66.515 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: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -684.485128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.485128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.796319 (E_RNA) where: Base-Base interactions energy: -480.105 where: short stacking energy: -198.581 Base-Backbone interact. energy: -0.082 local terms energy: -204.608666 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -45.035 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -61.768 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -683.462974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.462974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.717241 (E_RNA) where: Base-Base interactions energy: -482.266 where: short stacking energy: -203.660 Base-Backbone interact. energy: -0.673 local terms energy: -200.778400 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -34.119 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -64.960 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: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -662.930387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.930387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.528252 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -190.872 Base-Backbone interact. energy: -0.018 local terms energy: -207.998337 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -33.611 tors. eta vs tors. theta energy: -61.956 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -646.525612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.525612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.778532 (E_RNA) where: Base-Base interactions energy: -464.747 where: short stacking energy: -192.282 Base-Backbone interact. energy: -0.010 local terms energy: -182.021687 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -60.096 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: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -628.605169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.605169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.584360 (E_RNA) where: Base-Base interactions energy: -442.953 where: short stacking energy: -193.130 Base-Backbone interact. energy: -0.670 local terms energy: -185.961526 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -53.815 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: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -577.240610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.240610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121127 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.362 local terms energy: -175.892089 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.438 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: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -606.964330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.785308 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.270 local terms energy: -183.872531 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -45.890 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -577.180579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.180579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.181231 (E_RNA) where: Base-Base interactions energy: -410.114 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.258 local terms energy: -167.810098 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.346 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: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -708.682990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.093306 (E_RNA) where: Base-Base interactions energy: -504.910 where: short stacking energy: -198.984 Base-Backbone interact. energy: 0.763 local terms energy: -204.946044 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -34.352 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -61.455 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -689.193814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.193814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.867313 (E_RNA) where: Base-Base interactions energy: -477.281 where: short stacking energy: -197.718 Base-Backbone interact. energy: -0.726 local terms energy: -211.861106 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -65.599 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -684.467288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.467288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.071351 (E_RNA) where: Base-Base interactions energy: -479.472 where: short stacking energy: -204.455 Base-Backbone interact. energy: -0.342 local terms energy: -205.256981 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -66.846 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: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -677.072804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.072804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.515920 (E_RNA) where: Base-Base interactions energy: -467.748 where: short stacking energy: -198.905 Base-Backbone interact. energy: -0.088 local terms energy: -209.679803 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -62.532 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -642.770996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.770996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.030482 (E_RNA) where: Base-Base interactions energy: -460.035 where: short stacking energy: -186.556 Base-Backbone interact. energy: -0.019 local terms energy: -182.976521 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -52.819 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: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -643.366116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.366116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.781097 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -177.692 Base-Backbone interact. energy: -0.143 local terms energy: -197.701748 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -35.160 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -58.208 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -584.295152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.295152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118499 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -159.007 Base-Backbone interact. energy: -1.302 local terms energy: -162.167890 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -45.695 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -614.699803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.699803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.283668 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -183.980 Base-Backbone interact. energy: -0.078 local terms energy: -186.815994 where: bonds (distance) C4'-P energy: -34.710 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -62.709 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: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -586.043441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507601 (E_RNA) where: Base-Base interactions energy: -414.712 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.475 local terms energy: -171.320233 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -47.661 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -584.131864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.131864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089474 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -161.295 Base-Backbone interact. energy: 2.749 local terms energy: -171.584980 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -703.014334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.014334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.782423 (E_RNA) where: Base-Base interactions energy: -497.011 where: short stacking energy: -202.662 Base-Backbone interact. energy: 1.094 local terms energy: -207.865194 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -60.809 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: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -702.741299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.741299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.815341 (E_RNA) where: Base-Base interactions energy: -481.985 where: short stacking energy: -204.916 Base-Backbone interact. energy: 0.607 local terms energy: -221.437231 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -67.647 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -681.673558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.673558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.823975 (E_RNA) where: Base-Base interactions energy: -471.907 where: short stacking energy: -195.234 Base-Backbone interact. energy: -0.260 local terms energy: -209.656681 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -66.200 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: 67 Temperature: 1.050000 Total energy: -682.313045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.313045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.521627 (E_RNA) where: Base-Base interactions energy: -460.266 where: short stacking energy: -192.616 Base-Backbone interact. energy: -1.340 local terms energy: -220.915439 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -646.111569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.111569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.503891 (E_RNA) where: Base-Base interactions energy: -447.385 where: short stacking energy: -189.141 Base-Backbone interact. energy: -0.014 local terms energy: -199.104521 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -653.284395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.284395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.653483 (E_RNA) where: Base-Base interactions energy: -466.744 where: short stacking energy: -199.522 Base-Backbone interact. energy: 1.052 local terms energy: -187.961567 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -64.315 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -624.846035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.846035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609071 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.132 local terms energy: -188.988050 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -57.672 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -632.264596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.264596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.847075 (E_RNA) where: Base-Base interactions energy: -447.693 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.396 local terms energy: -187.757696 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -61.420 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -597.959534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841388 (E_RNA) where: Base-Base interactions energy: -447.468 where: short stacking energy: -188.477 Base-Backbone interact. energy: 0.359 local terms energy: -151.732865 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -55.024 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: 67 Temperature: 1.350000 Total energy: -560.022921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.776772 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -160.479 Base-Backbone interact. energy: 0.566 local terms energy: -163.328814 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -48.142 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -719.104734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.104734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.830171 (E_RNA) where: Base-Base interactions energy: -498.243 where: short stacking energy: -216.253 Base-Backbone interact. energy: -0.239 local terms energy: -221.348450 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -64.844 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -699.928605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.928605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.368104 (E_RNA) where: Base-Base interactions energy: -493.190 where: short stacking energy: -195.896 Base-Backbone interact. energy: -0.080 local terms energy: -207.098167 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -62.116 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -670.812361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.812361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.293066 (E_RNA) where: Base-Base interactions energy: -470.712 where: short stacking energy: -198.588 Base-Backbone interact. energy: -0.779 local terms energy: -199.801653 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -59.290 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -663.086952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.086952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.271706 (E_RNA) where: Base-Base interactions energy: -463.568 where: short stacking energy: -198.253 Base-Backbone interact. energy: -0.380 local terms energy: -199.323771 where: bonds (distance) C4'-P energy: -36.479 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -58.035 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -661.719037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.719037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.015868 (E_RNA) where: Base-Base interactions energy: -465.939 where: short stacking energy: -185.021 Base-Backbone interact. energy: -0.032 local terms energy: -196.044150 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -653.479816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.479816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.440408 (E_RNA) where: Base-Base interactions energy: -457.809 where: short stacking energy: -189.592 Base-Backbone interact. energy: 1.784 local terms energy: -198.415939 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -641.121725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.121725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.548232 (E_RNA) where: Base-Base interactions energy: -448.613 where: short stacking energy: -191.051 Base-Backbone interact. energy: -0.065 local terms energy: -192.870705 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -59.949 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: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -600.548672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.548672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893793 (E_RNA) where: Base-Base interactions energy: -434.043 where: short stacking energy: -175.658 Base-Backbone interact. energy: -0.176 local terms energy: -166.675674 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.336 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: 68 Temperature: 1.300000 Total energy: -628.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.746240 (E_RNA) where: Base-Base interactions energy: -449.039 where: short stacking energy: -181.611 Base-Backbone interact. energy: -0.050 local terms energy: -179.657033 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -56.006 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -570.294114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.294114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095602 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -174.885 Base-Backbone interact. energy: 0.274 local terms energy: -156.204403 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -56.313 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -702.679208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.679208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.856802 (E_RNA) where: Base-Base interactions energy: -487.710 where: short stacking energy: -200.859 Base-Backbone interact. energy: -0.895 local terms energy: -214.251983 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -692.871799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.871799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.437700 (E_RNA) where: Base-Base interactions energy: -474.695 where: short stacking energy: -203.629 Base-Backbone interact. energy: -0.258 local terms energy: -218.484666 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -65.114 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: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -692.460756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.460756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.922783 (E_RNA) where: Base-Base interactions energy: -473.713 where: short stacking energy: -209.371 Base-Backbone interact. energy: 0.232 local terms energy: -219.442134 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -69.148 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -666.295237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.295237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.614014 (E_RNA) where: Base-Base interactions energy: -460.736 where: short stacking energy: -194.459 Base-Backbone interact. energy: -0.002 local terms energy: -205.875325 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -65.789 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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -653.499911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.499911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.759131 (E_RNA) where: Base-Base interactions energy: -465.248 where: short stacking energy: -193.689 Base-Backbone interact. energy: -0.236 local terms energy: -188.274989 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -61.454 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: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -655.188306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.188306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.686629 (E_RNA) where: Base-Base interactions energy: -457.038 where: short stacking energy: -189.201 Base-Backbone interact. energy: -0.146 local terms energy: -198.502908 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -60.911 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -637.888816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.888816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.385300 (E_RNA) where: Base-Base interactions energy: -459.740 where: short stacking energy: -191.401 Base-Backbone interact. energy: -0.672 local terms energy: -177.973370 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -605.010615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.010615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260848 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.264 local terms energy: -181.510981 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -35.267 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -581.299299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.299299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112817 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -169.225 Base-Backbone interact. energy: -0.573 local terms energy: -168.409999 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -49.209 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -577.245222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779413 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -150.463 Base-Backbone interact. energy: 0.082 local terms energy: -187.512019 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.886 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: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -701.929018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.929018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.209815 (E_RNA) where: Base-Base interactions energy: -498.455 where: short stacking energy: -199.297 Base-Backbone interact. energy: -0.067 local terms energy: -203.687897 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -62.875 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: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -700.485487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.485487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.989913 (E_RNA) where: Base-Base interactions energy: -497.588 where: short stacking energy: -196.786 Base-Backbone interact. energy: -0.007 local terms energy: -203.394222 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -64.681 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: 70 Temperature: 1.000000 Total energy: -691.203313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.203313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.433443 (E_RNA) where: Base-Base interactions energy: -486.055 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.164 local terms energy: -205.213720 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -677.207848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.207848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.454689 (E_RNA) where: Base-Base interactions energy: -478.524 where: short stacking energy: -194.188 Base-Backbone interact. energy: -0.108 local terms energy: -198.823245 where: bonds (distance) C4'-P energy: -35.383 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -62.604 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -662.013809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.013809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.267579 (E_RNA) where: Base-Base interactions energy: -468.706 where: short stacking energy: -191.816 Base-Backbone interact. energy: -0.012 local terms energy: -193.549696 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -648.145487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.145487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.546409 (E_RNA) where: Base-Base interactions energy: -457.731 where: short stacking energy: -194.922 Base-Backbone interact. energy: 1.771 local terms energy: -192.586392 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -61.834 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: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -625.620424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.620424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.137254 (E_RNA) where: Base-Base interactions energy: -434.393 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.941 local terms energy: -190.803492 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -618.996119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.996119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.580791 (E_RNA) where: Base-Base interactions energy: -451.271 where: short stacking energy: -183.170 Base-Backbone interact. energy: -1.209 local terms energy: -167.100864 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -38.635 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -54.797 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: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -573.400022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.400022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985722 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.295 local terms energy: -173.479091 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -571.401357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.859226 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -161.320 Base-Backbone interact. energy: 0.596 local terms energy: -183.910115 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -53.061 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -717.689648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.689648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.682969 (E_RNA) where: Base-Base interactions energy: -498.251 where: short stacking energy: -204.361 Base-Backbone interact. energy: -0.558 local terms energy: -219.873417 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -66.519 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: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -698.109246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.109246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.616474 (E_RNA) where: Base-Base interactions energy: -495.723 where: short stacking energy: -202.373 Base-Backbone interact. energy: -0.618 local terms energy: -202.275362 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -702.351954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.351954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.623164 (E_RNA) where: Base-Base interactions energy: -482.259 where: short stacking energy: -214.454 Base-Backbone interact. energy: -0.206 local terms energy: -220.158814 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -33.504 tors. eta vs tors. theta energy: -69.420 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -672.249398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.249398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.588876 (E_RNA) where: Base-Base interactions energy: -463.287 where: short stacking energy: -196.173 Base-Backbone interact. energy: 0.729 local terms energy: -210.031391 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -60.791 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -668.422512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.422512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.038350 (E_RNA) where: Base-Base interactions energy: -472.731 where: short stacking energy: -195.144 Base-Backbone interact. energy: -0.109 local terms energy: -196.198509 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -37.772 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -60.721 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: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -663.898126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.898126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.411298 (E_RNA) where: Base-Base interactions energy: -464.576 where: short stacking energy: -187.841 Base-Backbone interact. energy: 0.319 local terms energy: -200.154207 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -635.664787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.664787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.971379 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.163 local terms energy: -187.045714 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -53.556 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: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -602.478643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.478643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.796790 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -175.846 Base-Backbone interact. energy: -0.715 local terms energy: -172.112988 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -57.851 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -613.529275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.529275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.954138 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -175.110 Base-Backbone interact. energy: -0.013 local terms energy: -178.518263 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -63.454 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -566.952692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.324629 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.426 local terms energy: -153.676155 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.937 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: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -711.889024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.889024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.699951 (E_RNA) where: Base-Base interactions energy: -493.665 where: short stacking energy: -208.691 Base-Backbone interact. energy: -0.360 local terms energy: -218.674679 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -66.883 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -697.915894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.915894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.183529 (E_RNA) where: Base-Base interactions energy: -490.254 where: short stacking energy: -199.308 Base-Backbone interact. energy: -0.165 local terms energy: -207.764239 where: bonds (distance) C4'-P energy: -32.380 bonds (distance) P-C4' energy: -36.833 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -675.827577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.827577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.193636 (E_RNA) where: Base-Base interactions energy: -488.168 where: short stacking energy: -197.289 Base-Backbone interact. energy: 0.010 local terms energy: -188.035583 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -63.997 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: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -665.385901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.385901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.981681 (E_RNA) where: Base-Base interactions energy: -457.041 where: short stacking energy: -194.783 Base-Backbone interact. energy: -0.010 local terms energy: -208.930149 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -37.993 flat angles C4'-P-C4' energy: -44.148 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -60.825 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -646.866544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.866544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.525969 (E_RNA) where: Base-Base interactions energy: -442.815 where: short stacking energy: -190.028 Base-Backbone interact. energy: -0.098 local terms energy: -204.612830 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -647.125278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.125278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.698530 (E_RNA) where: Base-Base interactions energy: -455.709 where: short stacking energy: -196.827 Base-Backbone interact. energy: 0.224 local terms energy: -192.213809 where: bonds (distance) C4'-P energy: -36.562 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -62.404 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: 72 Temperature: 1.200000 Total energy: -641.738945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.738945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.488901 (E_RNA) where: Base-Base interactions energy: -457.288 where: short stacking energy: -203.662 Base-Backbone interact. energy: -0.097 local terms energy: -185.104325 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -38.360 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -64.890 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -603.236103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.672556 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -175.891 Base-Backbone interact. energy: 0.250 local terms energy: -177.620366 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -57.922 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -610.506410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.506410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103840 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -187.413 Base-Backbone interact. energy: -0.004 local terms energy: -170.340666 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -60.306 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -565.744683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.744683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.831940 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -157.638 Base-Backbone interact. energy: 1.473 local terms energy: -179.813327 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -40.870 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -723.770255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.770255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.427882 (E_RNA) where: Base-Base interactions energy: -503.074 where: short stacking energy: -205.024 Base-Backbone interact. energy: 0.429 local terms energy: -221.782673 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -39.889 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -68.135 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: 73 Temperature: 0.950000 Total energy: -699.816279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.816279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.115297 (E_RNA) where: Base-Base interactions energy: -487.145 where: short stacking energy: -199.671 Base-Backbone interact. energy: -0.327 local terms energy: -212.643057 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -62.337 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: 73 Temperature: 1.000000 Total energy: -673.991507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.991507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.525507 (E_RNA) where: Base-Base interactions energy: -468.012 where: short stacking energy: -185.343 Base-Backbone interact. energy: -0.892 local terms energy: -205.621283 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -40.280 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -65.540 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: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -650.215194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.215194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.627614 (E_RNA) where: Base-Base interactions energy: -463.604 where: short stacking energy: -178.668 Base-Backbone interact. energy: -0.070 local terms energy: -186.953066 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -49.853 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: 73 Temperature: 1.100000 Total energy: -670.953921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.953921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.292738 (E_RNA) where: Base-Base interactions energy: -460.994 where: short stacking energy: -198.139 Base-Backbone interact. energy: -0.163 local terms energy: -210.135984 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -64.421 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -657.475332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.475332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.597251 (E_RNA) where: Base-Base interactions energy: -467.671 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.244 local terms energy: -189.681825 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -28.096 tors. eta vs tors. theta energy: -65.982 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: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -644.039687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.039687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.173368 (E_RNA) where: Base-Base interactions energy: -452.053 where: short stacking energy: -182.501 Base-Backbone interact. energy: 0.192 local terms energy: -193.312519 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -604.334574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.334574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892741 (E_RNA) where: Base-Base interactions energy: -432.792 where: short stacking energy: -176.512 Base-Backbone interact. energy: -0.131 local terms energy: -171.969881 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -58.014 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -582.341468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819379 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -168.438 Base-Backbone interact. energy: 0.077 local terms energy: -169.487826 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -46.716 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -540.537645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.290887 (E_RNA) where: Base-Base interactions energy: -385.366 where: short stacking energy: -148.214 Base-Backbone interact. energy: -1.067 local terms energy: -154.858161 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -48.333 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -715.417038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.417038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.962944 (E_RNA) where: Base-Base interactions energy: -510.033 where: short stacking energy: -204.225 Base-Backbone interact. energy: -0.167 local terms energy: -205.763281 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -696.623393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.193478 (E_RNA) where: Base-Base interactions energy: -495.537 where: short stacking energy: -193.590 Base-Backbone interact. energy: -0.165 local terms energy: -201.491640 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -61.333 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -681.686345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.686345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.045344 (E_RNA) where: Base-Base interactions energy: -482.939 where: short stacking energy: -194.191 Base-Backbone interact. energy: -0.087 local terms energy: -199.019350 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -64.161 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -665.744899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.744899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.114290 (E_RNA) where: Base-Base interactions energy: -454.892 where: short stacking energy: -184.021 Base-Backbone interact. energy: -0.044 local terms energy: -211.178525 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -58.177 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -664.040042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.040042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.163400 (E_RNA) where: Base-Base interactions energy: -476.461 where: short stacking energy: -190.729 Base-Backbone interact. energy: -0.161 local terms energy: -187.540961 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -59.159 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: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -630.317176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.317176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.766109 (E_RNA) where: Base-Base interactions energy: -444.665 where: short stacking energy: -186.096 Base-Backbone interact. energy: -0.046 local terms energy: -186.054814 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -626.137308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.137308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.148138 (E_RNA) where: Base-Base interactions energy: -436.860 where: short stacking energy: -184.578 Base-Backbone interact. energy: -0.363 local terms energy: -189.924435 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -614.583800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.153713 (E_RNA) where: Base-Base interactions energy: -437.895 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.090 local terms energy: -177.168842 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -55.214 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -615.629423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.629423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.953346 (E_RNA) where: Base-Base interactions energy: -433.153 where: short stacking energy: -177.130 Base-Backbone interact. energy: -0.197 local terms energy: -182.603117 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -559.182897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.431911 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -150.065 Base-Backbone interact. energy: -1.128 local terms energy: -171.602715 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -45.131 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -704.752394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.752394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.579117 (E_RNA) where: Base-Base interactions energy: -491.098 where: short stacking energy: -213.719 Base-Backbone interact. energy: -0.002 local terms energy: -214.479916 where: bonds (distance) C4'-P energy: -37.022 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -68.117 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: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -700.713969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.713969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.140298 (E_RNA) where: Base-Base interactions energy: -499.287 where: short stacking energy: -197.235 Base-Backbone interact. energy: -0.065 local terms energy: -201.788187 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -61.833 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: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -682.434831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.434831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.857030 (E_RNA) where: Base-Base interactions energy: -485.869 where: short stacking energy: -194.777 Base-Backbone interact. energy: 0.023 local terms energy: -197.010914 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -57.655 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: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -675.481381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.481381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.935069 (E_RNA) where: Base-Base interactions energy: -472.498 where: short stacking energy: -205.839 Base-Backbone interact. energy: -0.010 local terms energy: -203.427287 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -650.385620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.385620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.673076 (E_RNA) where: Base-Base interactions energy: -456.039 where: short stacking energy: -199.115 Base-Backbone interact. energy: -0.583 local terms energy: -194.050803 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -641.165501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.165501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.463333 (E_RNA) where: Base-Base interactions energy: -458.705 where: short stacking energy: -184.498 Base-Backbone interact. energy: 0.849 local terms energy: -183.607920 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -38.769 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -59.605 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -623.328211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.328211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.629735 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -176.085 Base-Backbone interact. energy: -0.221 local terms energy: -176.046996 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -51.960 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: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -621.019065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.019065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.408473 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -178.616 Base-Backbone interact. energy: 2.445 local terms energy: -183.685035 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -50.258 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: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -601.915810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.915810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843818 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -174.722 Base-Backbone interact. energy: -0.171 local terms energy: -176.451889 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -54.373 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -564.822100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464899 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.149 local terms energy: -169.383701 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -703.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.499477 (E_RNA) where: Base-Base interactions energy: -499.576 where: short stacking energy: -210.826 Base-Backbone interact. energy: -0.003 local terms energy: -204.920662 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -66.798 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: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -686.390933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.390933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.861150 (E_RNA) where: Base-Base interactions energy: -475.908 where: short stacking energy: -198.592 Base-Backbone interact. energy: -0.404 local terms energy: -210.549187 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -62.320 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -689.067968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.067968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.204778 (E_RNA) where: Base-Base interactions energy: -482.369 where: short stacking energy: -199.490 Base-Backbone interact. energy: -0.326 local terms energy: -206.510170 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -63.940 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: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -671.235720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.235720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.443506 (E_RNA) where: Base-Base interactions energy: -464.341 where: short stacking energy: -204.844 Base-Backbone interact. energy: -0.174 local terms energy: -206.927656 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -61.476 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: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -642.112731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.112731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.536643 (E_RNA) where: Base-Base interactions energy: -463.592 where: short stacking energy: -187.383 Base-Backbone interact. energy: -0.139 local terms energy: -178.805372 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -652.866357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.866357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.152956 (E_RNA) where: Base-Base interactions energy: -450.990 where: short stacking energy: -184.180 Base-Backbone interact. energy: -0.234 local terms energy: -201.929116 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -588.296900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828741 (E_RNA) where: Base-Base interactions energy: -402.839 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.781 local terms energy: -185.208281 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -606.917144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.917144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554183 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -187.221 Base-Backbone interact. energy: -0.058 local terms energy: -170.502470 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -53.871 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -602.333020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.166459 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.372 local terms energy: -188.640056 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.863 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -576.180697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.530919 (E_RNA) where: Base-Base interactions energy: -397.791 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.086 local terms energy: -178.653864 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -38.961 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.706 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -689.499161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.499161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.127887 (E_RNA) where: Base-Base interactions energy: -492.917 where: short stacking energy: -191.864 Base-Backbone interact. energy: -0.096 local terms energy: -197.114866 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -60.127 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -699.980260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.980260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.244903 (E_RNA) where: Base-Base interactions energy: -482.494 where: short stacking energy: -199.634 Base-Backbone interact. energy: -0.121 local terms energy: -217.630669 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -63.660 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: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -678.444113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.444113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.542294 (E_RNA) where: Base-Base interactions energy: -483.917 where: short stacking energy: -190.122 Base-Backbone interact. energy: -0.115 local terms energy: -194.510253 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -56.966 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: 77 Temperature: 1.050000 Total energy: -684.136887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.136887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.411350 (E_RNA) where: Base-Base interactions energy: -471.287 where: short stacking energy: -202.578 Base-Backbone interact. energy: -0.201 local terms energy: -212.922445 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -643.723979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.723979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.268710 (E_RNA) where: Base-Base interactions energy: -457.229 where: short stacking energy: -175.581 Base-Backbone interact. energy: -0.163 local terms energy: -186.876777 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -645.523845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.523845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.806983 (E_RNA) where: Base-Base interactions energy: -456.292 where: short stacking energy: -183.792 Base-Backbone interact. energy: -0.199 local terms energy: -189.316070 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -58.963 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -618.827276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.827276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.397536 (E_RNA) where: Base-Base interactions energy: -440.089 where: short stacking energy: -190.811 Base-Backbone interact. energy: -0.006 local terms energy: -179.302225 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -600.112669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.112669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.480215 (E_RNA) where: Base-Base interactions energy: -431.113 where: short stacking energy: -175.233 Base-Backbone interact. energy: -0.030 local terms energy: -169.336922 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -59.481 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: 77 Temperature: 1.300000 Total energy: -610.107380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.107380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.378515 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -176.380 Base-Backbone interact. energy: -0.761 local terms energy: -176.561286 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -560.885761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.060347 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -166.963 Base-Backbone interact. energy: -1.085 local terms energy: -144.637074 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -43.942 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -706.285242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.285242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.934639 (E_RNA) where: Base-Base interactions energy: -493.149 where: short stacking energy: -210.004 Base-Backbone interact. energy: 0.741 local terms energy: -214.527059 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -688.551393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.551393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.517422 (E_RNA) where: Base-Base interactions energy: -491.584 where: short stacking energy: -200.236 Base-Backbone interact. energy: -0.109 local terms energy: -197.824463 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -37.495 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -61.145 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -677.174219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.174219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.535762 (E_RNA) where: Base-Base interactions energy: -477.470 where: short stacking energy: -212.288 Base-Backbone interact. energy: 0.053 local terms energy: -200.119266 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -65.638 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -656.520625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.520625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.881623 (E_RNA) where: Base-Base interactions energy: -459.320 where: short stacking energy: -185.907 Base-Backbone interact. energy: -0.463 local terms energy: -197.098249 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -52.686 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: 78 Temperature: 1.100000 Total energy: -646.188160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.188160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.364573 (E_RNA) where: Base-Base interactions energy: -451.646 where: short stacking energy: -183.649 Base-Backbone interact. energy: -0.491 local terms energy: -194.227619 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -52.128 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -639.843049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.843049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.144668 (E_RNA) where: Base-Base interactions energy: -465.679 where: short stacking energy: -184.888 Base-Backbone interact. energy: -0.676 local terms energy: -173.789848 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -56.639 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -631.689778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.689778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.914593 (E_RNA) where: Base-Base interactions energy: -447.750 where: short stacking energy: -179.302 Base-Backbone interact. energy: 0.255 local terms energy: -184.419465 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -52.966 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -600.977601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.977601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.478364 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.541 local terms energy: -172.919382 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -34.744 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -542.027875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.930510 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -154.837 Base-Backbone interact. energy: 0.684 local terms energy: -173.007408 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -600.072724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.878365 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -182.424 Base-Backbone interact. energy: -0.127 local terms energy: -173.250498 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -53.194 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: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -702.961194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.961194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.051302 (E_RNA) where: Base-Base interactions energy: -495.619 where: short stacking energy: -203.595 Base-Backbone interact. energy: -0.092 local terms energy: -207.340242 where: bonds (distance) C4'-P energy: -36.171 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -61.974 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -687.088005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.088005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.892181 (E_RNA) where: Base-Base interactions energy: -483.109 where: short stacking energy: -206.590 Base-Backbone interact. energy: -0.007 local terms energy: -204.776398 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -63.922 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -683.455122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.455122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.621524 (E_RNA) where: Base-Base interactions energy: -474.286 where: short stacking energy: -198.599 Base-Backbone interact. energy: -0.007 local terms energy: -209.328585 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -64.648 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: 79 Temperature: 1.050000 Total energy: -670.877132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.877132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.767534 (E_RNA) where: Base-Base interactions energy: -479.596 where: short stacking energy: -202.144 Base-Backbone interact. energy: -0.012 local terms energy: -192.159247 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -64.082 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -664.900641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.900641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.672232 (E_RNA) where: Base-Base interactions energy: -471.202 where: short stacking energy: -188.908 Base-Backbone interact. energy: -0.417 local terms energy: -194.053228 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -56.122 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -623.994123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.994123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.134501 (E_RNA) where: Base-Base interactions energy: -441.524 where: short stacking energy: -177.602 Base-Backbone interact. energy: -0.515 local terms energy: -182.095445 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.648 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: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -640.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.599130 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -189.323 Base-Backbone interact. energy: -0.164 local terms energy: -177.941434 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -58.382 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: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -576.212107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.212107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763026 (E_RNA) where: Base-Base interactions energy: -403.227 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.058 local terms energy: -173.477671 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -37.189 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -45.694 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: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -572.610077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.345715 (E_RNA) where: Base-Base interactions energy: -410.717 where: short stacking energy: -172.748 Base-Backbone interact. energy: -0.244 local terms energy: -162.385094 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -566.774253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602836 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.622 local terms energy: -166.551604 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -710.313497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.313497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.379670 (E_RNA) where: Base-Base interactions energy: -501.581 where: short stacking energy: -205.476 Base-Backbone interact. energy: -0.149 local terms energy: -208.649364 where: bonds (distance) C4'-P energy: -38.676 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -63.733 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -703.609691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.609691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.765572 (E_RNA) where: Base-Base interactions energy: -484.767 where: short stacking energy: -202.625 Base-Backbone interact. energy: -0.106 local terms energy: -218.892345 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -62.039 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -682.613176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.613176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.100749 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -200.766 Base-Backbone interact. energy: -0.144 local terms energy: -198.984788 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -65.294 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: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -687.947640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.947640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.524485 (E_RNA) where: Base-Base interactions energy: -485.785 where: short stacking energy: -203.359 Base-Backbone interact. energy: -0.098 local terms energy: -202.640679 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -636.072278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.072278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.777017 (E_RNA) where: Base-Base interactions energy: -450.073 where: short stacking energy: -196.159 Base-Backbone interact. energy: -0.249 local terms energy: -186.455177 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -61.985 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: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -657.809778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.809778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.681733 (E_RNA) where: Base-Base interactions energy: -465.856 where: short stacking energy: -206.071 Base-Backbone interact. energy: 0.494 local terms energy: -193.319341 where: bonds (distance) C4'-P energy: -32.244 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -625.279750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.279750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.161844 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -175.575 Base-Backbone interact. energy: -0.188 local terms energy: -178.165016 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -52.522 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: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -559.806529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953463 (E_RNA) where: Base-Base interactions energy: -392.183 where: short stacking energy: -156.525 Base-Backbone interact. energy: -0.439 local terms energy: -168.331518 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -598.048168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370835 (E_RNA) where: Base-Base interactions energy: -423.633 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.025 local terms energy: -175.712916 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -60.305 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -561.670203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.670203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.198077 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -156.612 Base-Backbone interact. energy: 0.831 local terms energy: -159.245192 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -43.621 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -703.688142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.688142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.288777 (E_RNA) where: Base-Base interactions energy: -502.706 where: short stacking energy: -212.051 Base-Backbone interact. energy: 1.279 local terms energy: -202.861286 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -698.479897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.479897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.655766 (E_RNA) where: Base-Base interactions energy: -491.463 where: short stacking energy: -205.966 Base-Backbone interact. energy: -0.172 local terms energy: -207.021240 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -33.424 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -61.972 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -691.177565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.177565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.337142 (E_RNA) where: Base-Base interactions energy: -477.241 where: short stacking energy: -203.393 Base-Backbone interact. energy: -0.654 local terms energy: -213.442332 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -63.164 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -684.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.655987 (E_RNA) where: Base-Base interactions energy: -484.441 where: short stacking energy: -214.636 Base-Backbone interact. energy: -0.134 local terms energy: -200.081708 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -647.037550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.037550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.621986 (E_RNA) where: Base-Base interactions energy: -463.875 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.509 local terms energy: -184.238620 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -59.218 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -630.226481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.226481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.008771 (E_RNA) where: Base-Base interactions energy: -442.852 where: short stacking energy: -183.686 Base-Backbone interact. energy: -0.723 local terms energy: -187.433549 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -52.480 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -604.167775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.167775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247037 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -164.709 Base-Backbone interact. energy: -1.099 local terms energy: -170.649438 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -613.677677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.677677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.052990 (E_RNA) where: Base-Base interactions energy: -438.167 where: short stacking energy: -190.770 Base-Backbone interact. energy: -0.081 local terms energy: -175.805404 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -62.404 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -578.083994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.083994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.318799 (E_RNA) where: Base-Base interactions energy: -409.972 where: short stacking energy: -153.346 Base-Backbone interact. energy: -0.551 local terms energy: -168.795259 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -529.344350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.344350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.343857 (E_RNA) where: Base-Base interactions energy: -377.032 where: short stacking energy: -153.982 Base-Backbone interact. energy: 0.751 local terms energy: -155.063297 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -708.333617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.333617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.442883 (E_RNA) where: Base-Base interactions energy: -502.534 where: short stacking energy: -204.976 Base-Backbone interact. energy: -0.018 local terms energy: -206.891527 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -63.038 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: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -686.223976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.223976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.455356 (E_RNA) where: Base-Base interactions energy: -482.725 where: short stacking energy: -203.322 Base-Backbone interact. energy: -0.553 local terms energy: -203.178167 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -61.283 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -685.884877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.884877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.175609 (E_RNA) where: Base-Base interactions energy: -480.637 where: short stacking energy: -192.645 Base-Backbone interact. energy: -0.136 local terms energy: -205.403086 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -64.670 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: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -670.645316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.645316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.337892 (E_RNA) where: Base-Base interactions energy: -476.203 where: short stacking energy: -197.966 Base-Backbone interact. energy: -0.157 local terms energy: -194.977523 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -59.210 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -668.927518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.927518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.381192 (E_RNA) where: Base-Base interactions energy: -464.611 where: short stacking energy: -202.414 Base-Backbone interact. energy: -0.082 local terms energy: -204.687711 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -632.969318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.969318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.158598 (E_RNA) where: Base-Base interactions energy: -451.482 where: short stacking energy: -183.292 Base-Backbone interact. energy: -0.177 local terms energy: -181.499849 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -56.792 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: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -656.437267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.437267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.955531 (E_RNA) where: Base-Base interactions energy: -459.865 where: short stacking energy: -202.520 Base-Backbone interact. energy: -0.035 local terms energy: -198.055270 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -610.184203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.184203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577300 (E_RNA) where: Base-Base interactions energy: -439.050 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.124 local terms energy: -171.403146 where: bonds (distance) C4'-P energy: -35.518 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -549.992642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.992642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469449 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -147.256 Base-Backbone interact. energy: -0.731 local terms energy: -164.705904 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -34.645 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -517.158815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.158815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.136951 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -134.891 Base-Backbone interact. energy: 1.781 local terms energy: -159.933545 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -38.394 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -36.301 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: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -698.020249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.020249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.234847 (E_RNA) where: Base-Base interactions energy: -491.824 where: short stacking energy: -203.685 Base-Backbone interact. energy: -0.473 local terms energy: -205.937372 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -57.103 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -701.211484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.703291 (E_RNA) where: Base-Base interactions energy: -490.756 where: short stacking energy: -197.991 Base-Backbone interact. energy: -0.212 local terms energy: -210.734615 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -62.370 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -678.168606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.168606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.369054 (E_RNA) where: Base-Base interactions energy: -485.371 where: short stacking energy: -195.474 Base-Backbone interact. energy: -0.151 local terms energy: -192.847221 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -58.929 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -673.081286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.081286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.981412 (E_RNA) where: Base-Base interactions energy: -468.445 where: short stacking energy: -197.217 Base-Backbone interact. energy: -0.193 local terms energy: -205.344305 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -61.344 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -668.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.309156 (E_RNA) where: Base-Base interactions energy: -473.155 where: short stacking energy: -200.417 Base-Backbone interact. energy: -0.178 local terms energy: -195.976611 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -41.781 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -59.565 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: 83 Temperature: 1.150000 Total energy: -639.470181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.470181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.052229 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.118 local terms energy: -201.356603 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -579.940500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.747382 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.578 local terms energy: -177.383399 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -43.134 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: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -629.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.954271 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.871 local terms energy: -186.029605 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -36.183 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -55.033 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -574.500675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329841 (E_RNA) where: Base-Base interactions energy: -405.956 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.146 local terms energy: -169.228133 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -55.522 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: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -519.781058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.781058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261542 (E_RNA) where: Base-Base interactions energy: -374.938 where: short stacking energy: -141.601 Base-Backbone interact. energy: -0.479 local terms energy: -144.844322 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -40.773 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -711.069002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.069002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.613656 (E_RNA) where: Base-Base interactions energy: -484.111 where: short stacking energy: -211.260 Base-Backbone interact. energy: -3.118 local terms energy: -224.384150 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -701.375019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.375019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.772796 (E_RNA) where: Base-Base interactions energy: -478.853 where: short stacking energy: -206.445 Base-Backbone interact. energy: -0.009 local terms energy: -222.910956 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -66.326 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -694.047887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.047887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.464247 (E_RNA) where: Base-Base interactions energy: -474.283 where: short stacking energy: -202.626 Base-Backbone interact. energy: -0.244 local terms energy: -219.936789 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -65.404 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: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -660.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.136777 (E_RNA) where: Base-Base interactions energy: -467.314 where: short stacking energy: -193.189 Base-Backbone interact. energy: 0.082 local terms energy: -193.904493 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -58.750 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: 84 Temperature: 1.100000 Total energy: -630.276279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.276279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.537663 (E_RNA) where: Base-Base interactions energy: -455.082 where: short stacking energy: -183.416 Base-Backbone interact. energy: 1.186 local terms energy: -176.641806 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -39.665 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -53.711 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -663.488788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.488788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.681440 (E_RNA) where: Base-Base interactions energy: -467.249 where: short stacking energy: -194.995 Base-Backbone interact. energy: 0.395 local terms energy: -196.827527 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -62.346 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: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -638.435871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.435871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.736403 (E_RNA) where: Base-Base interactions energy: -464.378 where: short stacking energy: -188.269 Base-Backbone interact. energy: -0.007 local terms energy: -174.352195 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -60.001 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: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -573.454908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.491361 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.074 local terms energy: -176.632906 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -554.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.664386 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -159.442 Base-Backbone interact. energy: -0.021 local terms energy: -165.221047 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -526.371961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.371961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011084 (E_RNA) where: Base-Base interactions energy: -368.799 where: short stacking energy: -131.309 Base-Backbone interact. energy: -0.895 local terms energy: -157.316463 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -36.647 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -713.387369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.387369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.083636 (E_RNA) where: Base-Base interactions energy: -495.475 where: short stacking energy: -204.935 Base-Backbone interact. energy: -2.033 local terms energy: -216.575150 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -68.696 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: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -694.468702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.468702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.769411 (E_RNA) where: Base-Base interactions energy: -478.382 where: short stacking energy: -203.985 Base-Backbone interact. energy: -0.003 local terms energy: -216.384419 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -66.345 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -684.978500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.978500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.556184 (E_RNA) where: Base-Base interactions energy: -489.245 where: short stacking energy: -210.611 Base-Backbone interact. energy: -0.008 local terms energy: -196.302727 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -664.117516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.117516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.257788 (E_RNA) where: Base-Base interactions energy: -470.098 where: short stacking energy: -185.680 Base-Backbone interact. energy: -0.599 local terms energy: -193.560640 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -56.241 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: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -660.779656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.779656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.317781 (E_RNA) where: Base-Base interactions energy: -472.421 where: short stacking energy: -197.467 Base-Backbone interact. energy: -0.006 local terms energy: -188.891107 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -52.094 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -640.045631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.045631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.384932 (E_RNA) where: Base-Base interactions energy: -455.965 where: short stacking energy: -182.209 Base-Backbone interact. energy: -1.068 local terms energy: -185.351669 where: bonds (distance) C4'-P energy: -32.470 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -56.791 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -632.934777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.934777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.552708 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -179.803 Base-Backbone interact. energy: -0.097 local terms energy: -190.719029 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -60.460 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -612.191432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.191432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.836579 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.690 local terms energy: -184.153151 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -53.184 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -571.242632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.242632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017336 (E_RNA) where: Base-Base interactions energy: -411.287 where: short stacking energy: -164.658 Base-Backbone interact. energy: 1.199 local terms energy: -161.929303 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -52.861 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: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -526.299086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.670784 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.226 local terms energy: -151.916083 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -719.724487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.724487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.203294 (E_RNA) where: Base-Base interactions energy: -502.584 where: short stacking energy: -208.631 Base-Backbone interact. energy: -0.016 local terms energy: -217.603317 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -42.073 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -64.106 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: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -691.619032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.619032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.799017 (E_RNA) where: Base-Base interactions energy: -489.619 where: short stacking energy: -214.211 Base-Backbone interact. energy: -0.017 local terms energy: -202.162285 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -65.610 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -677.732067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.732067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.508457 (E_RNA) where: Base-Base interactions energy: -473.520 where: short stacking energy: -187.610 Base-Backbone interact. energy: -0.024 local terms energy: -204.964290 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -63.509 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: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -671.705747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.705747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.284961 (E_RNA) where: Base-Base interactions energy: -468.069 where: short stacking energy: -187.793 Base-Backbone interact. energy: -0.584 local terms energy: -203.631099 where: bonds (distance) C4'-P energy: -36.488 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -61.780 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: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -637.687708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.687708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.077258 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -167.477 Base-Backbone interact. energy: -0.379 local terms energy: -195.794876 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -54.437 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: 86 Temperature: 1.150000 Total energy: -641.768937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.768937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.614287 (E_RNA) where: Base-Base interactions energy: -448.099 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.419 local terms energy: -194.096653 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -56.642 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -631.525562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.525562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.091766 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -190.669 Base-Backbone interact. energy: -0.129 local terms energy: -191.768458 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -613.001255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.001255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.687139 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.064 local terms energy: -173.631187 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -55.995 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: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -586.384253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.510316 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -176.212 Base-Backbone interact. energy: -0.162 local terms energy: -150.842281 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 1.126 (S_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: 86 Temperature: 1.350000 Total energy: -528.490728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.490728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.714820 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -146.582 Base-Backbone interact. energy: -1.002 local terms energy: -153.534625 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -712.583165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.583165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.012282 (E_RNA) where: Base-Base interactions energy: -496.337 where: short stacking energy: -212.878 Base-Backbone interact. energy: -0.195 local terms energy: -216.480239 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -37.911 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -66.506 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -693.816359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.816359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.057299 (E_RNA) where: Base-Base interactions energy: -482.841 where: short stacking energy: -192.446 Base-Backbone interact. energy: -0.644 local terms energy: -210.572814 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -63.475 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: 87 Temperature: 1.000000 Total energy: -691.469478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.469478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.371949 (E_RNA) where: Base-Base interactions energy: -498.365 where: short stacking energy: -197.717 Base-Backbone interact. energy: -0.628 local terms energy: -194.379258 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -682.285255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.285255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.004985 (E_RNA) where: Base-Base interactions energy: -476.540 where: short stacking energy: -196.132 Base-Backbone interact. energy: -0.129 local terms energy: -206.335536 where: bonds (distance) C4'-P energy: -36.819 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -63.951 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: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -635.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489079 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -177.317 Base-Backbone interact. energy: -0.099 local terms energy: -198.289052 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -55.485 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -642.430742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.430742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.005316 (E_RNA) where: Base-Base interactions energy: -478.643 where: short stacking energy: -191.431 Base-Backbone interact. energy: -0.318 local terms energy: -164.044410 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -56.197 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -630.993770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.993770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.316330 (E_RNA) where: Base-Base interactions energy: -441.516 where: short stacking energy: -177.648 Base-Backbone interact. energy: 2.748 local terms energy: -193.547863 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -632.098214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.098214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.097351 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -180.523 Base-Backbone interact. energy: -0.654 local terms energy: -197.269391 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -56.106 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: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -574.538327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.538327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059495 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.830 local terms energy: -162.370095 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -52.987 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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -507.542767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.542767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.604820 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -136.508 Base-Backbone interact. energy: -1.421 local terms energy: -152.573185 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 3.062 (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: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -708.715356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.715356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.124278 (E_RNA) where: Base-Base interactions energy: -481.689 where: short stacking energy: -208.979 Base-Backbone interact. energy: -1.063 local terms energy: -226.372258 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -63.164 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: 88 Temperature: 0.950000 Total energy: -702.832917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.832917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.370158 (E_RNA) where: Base-Base interactions energy: -492.395 where: short stacking energy: -197.449 Base-Backbone interact. energy: -0.102 local terms energy: -210.872227 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -60.199 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -690.511429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.637766 (E_RNA) where: Base-Base interactions energy: -490.380 where: short stacking energy: -202.688 Base-Backbone interact. energy: -0.083 local terms energy: -201.174804 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -59.452 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -673.438618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.062151 (E_RNA) where: Base-Base interactions energy: -464.706 where: short stacking energy: -187.260 Base-Backbone interact. energy: -0.106 local terms energy: -209.249897 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -653.487348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.487348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.056560 (E_RNA) where: Base-Base interactions energy: -467.084 where: short stacking energy: -195.101 Base-Backbone interact. energy: -0.052 local terms energy: -186.919965 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -38.183 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -56.460 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -626.413397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.413397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.822277 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -175.276 Base-Backbone interact. energy: -0.216 local terms energy: -180.288721 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -641.133951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.133951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.681689 (E_RNA) where: Base-Base interactions energy: -455.980 where: short stacking energy: -191.717 Base-Backbone interact. energy: -0.116 local terms energy: -185.585646 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -38.892 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -609.700998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.073135 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -176.604 Base-Backbone interact. energy: -0.153 local terms energy: -182.131507 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -56.294 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -580.828584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.828584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662157 (E_RNA) where: Base-Base interactions energy: -417.789 where: short stacking energy: -164.640 Base-Backbone interact. energy: 0.397 local terms energy: -166.270182 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -572.736172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.114269 (E_RNA) where: Base-Base interactions energy: -398.627 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.070 local terms energy: -174.417307 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -702.670517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.670517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.189531 (E_RNA) where: Base-Base interactions energy: -482.370 where: short stacking energy: -190.732 Base-Backbone interact. energy: -0.204 local terms energy: -220.615765 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -64.038 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -699.346884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.346884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.629251 (E_RNA) where: Base-Base interactions energy: -493.556 where: short stacking energy: -202.409 Base-Backbone interact. energy: -0.533 local terms energy: -205.540531 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -682.692063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.692063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.658115 (E_RNA) where: Base-Base interactions energy: -485.068 where: short stacking energy: -199.753 Base-Backbone interact. energy: -0.295 local terms energy: -198.295424 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -659.666387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.666387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.068591 (E_RNA) where: Base-Base interactions energy: -459.263 where: short stacking energy: -191.055 Base-Backbone interact. energy: -0.193 local terms energy: -200.612290 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -55.746 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: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -657.940107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.940107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.890313 (E_RNA) where: Base-Base interactions energy: -461.999 where: short stacking energy: -185.645 Base-Backbone interact. energy: -0.353 local terms energy: -196.537992 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -636.350425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.350425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.942087 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -181.306 Base-Backbone interact. energy: -0.163 local terms energy: -184.233298 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -56.485 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -618.890324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.890324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.011500 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -184.464 Base-Backbone interact. energy: -0.008 local terms energy: -179.018915 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -53.236 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -585.638976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.638976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.323230 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -163.988 Base-Backbone interact. energy: -0.024 local terms energy: -175.731484 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -57.486 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: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -569.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716495 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -146.143 Base-Backbone interact. energy: 1.338 local terms energy: -173.145458 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -47.055 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: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -557.476433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.476433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665587 (E_RNA) where: Base-Base interactions energy: -398.670 where: short stacking energy: -153.316 Base-Backbone interact. energy: 1.100 local terms energy: -161.095231 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -704.358174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.358174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608691 (E_RNA) where: Base-Base interactions energy: -480.145 where: short stacking energy: -206.775 Base-Backbone interact. energy: -0.003 local terms energy: -224.461114 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -63.883 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -704.626692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.626692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.070109 (E_RNA) where: Base-Base interactions energy: -482.332 where: short stacking energy: -210.960 Base-Backbone interact. energy: -1.104 local terms energy: -221.634471 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -38.988 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -67.081 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -674.838894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.838894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.316176 (E_RNA) where: Base-Base interactions energy: -474.784 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.038 local terms energy: -200.494358 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -58.313 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: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -673.289136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.289136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.718667 (E_RNA) where: Base-Base interactions energy: -465.718 where: short stacking energy: -198.244 Base-Backbone interact. energy: -0.483 local terms energy: -207.517819 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -37.507 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -56.284 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -659.454209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.454209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.681227 (E_RNA) where: Base-Base interactions energy: -475.842 where: short stacking energy: -196.275 Base-Backbone interact. energy: -0.009 local terms energy: -183.830018 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -37.729 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -60.694 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: 90 Temperature: 1.150000 Total energy: -638.221564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.221564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739377 (E_RNA) where: Base-Base interactions energy: -447.714 where: short stacking energy: -180.044 Base-Backbone interact. energy: -0.501 local terms energy: -190.524296 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -54.923 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -642.492930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.492930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.772444 (E_RNA) where: Base-Base interactions energy: -453.712 where: short stacking energy: -190.085 Base-Backbone interact. energy: -0.061 local terms energy: -189.000363 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -61.727 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: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -581.543026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.968335 (E_RNA) where: Base-Base interactions energy: -405.811 where: short stacking energy: -167.249 Base-Backbone interact. energy: 1.793 local terms energy: -177.950547 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -536.861561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069363 (E_RNA) where: Base-Base interactions energy: -386.032 where: short stacking energy: -162.559 Base-Backbone interact. energy: -1.088 local terms energy: -151.948686 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -549.493632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746527 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -150.569 Base-Backbone interact. energy: -1.032 local terms energy: -157.530333 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -48.833 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: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -709.992253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.992253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.249117 (E_RNA) where: Base-Base interactions energy: -498.055 where: short stacking energy: -207.462 Base-Backbone interact. energy: -0.353 local terms energy: -212.840718 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -63.970 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -692.110407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.110407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.218421 (E_RNA) where: Base-Base interactions energy: -476.683 where: short stacking energy: -204.289 Base-Backbone interact. energy: -0.004 local terms energy: -215.530890 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -66.642 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: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -665.745997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.745997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.538319 (E_RNA) where: Base-Base interactions energy: -473.344 where: short stacking energy: -187.564 Base-Backbone interact. energy: -0.391 local terms energy: -192.803012 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -38.889 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -56.763 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: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -664.808120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.808120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.206471 (E_RNA) where: Base-Base interactions energy: -476.562 where: short stacking energy: -194.147 Base-Backbone interact. energy: -0.577 local terms energy: -188.068092 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -37.692 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -56.343 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -663.431424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.431424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.263597 (E_RNA) where: Base-Base interactions energy: -459.218 where: short stacking energy: -191.811 Base-Backbone interact. energy: -0.260 local terms energy: -204.785367 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -633.842745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.842745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.048735 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -186.035 Base-Backbone interact. energy: -0.015 local terms energy: -202.094768 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -57.169 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -635.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.103188 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -187.472 Base-Backbone interact. energy: -0.052 local terms energy: -193.083334 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -55.800 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: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -584.674777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.674777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315315 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.092 local terms energy: -161.164702 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -519.513233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.513233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994031 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -154.625 Base-Backbone interact. energy: 1.071 local terms energy: -151.972413 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 6.481 (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: 91 Temperature: 1.350000 Total energy: -550.792423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.329292 (E_RNA) where: Base-Base interactions energy: -396.485 where: short stacking energy: -151.526 Base-Backbone interact. energy: 0.438 local terms energy: -155.282400 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -44.566 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -727.618012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.618012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.652426 (E_RNA) where: Base-Base interactions energy: -506.465 where: short stacking energy: -204.337 Base-Backbone interact. energy: -0.059 local terms energy: -221.128004 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -63.080 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -698.603774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.603774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.924613 (E_RNA) where: Base-Base interactions energy: -491.684 where: short stacking energy: -202.431 Base-Backbone interact. energy: -0.051 local terms energy: -207.189051 where: bonds (distance) C4'-P energy: -33.849 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -62.444 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -679.973505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.973505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.130266 (E_RNA) where: Base-Base interactions energy: -473.081 where: short stacking energy: -198.126 Base-Backbone interact. energy: 1.410 local terms energy: -208.458932 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -35.609 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -58.709 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -655.834053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.834053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.056158 (E_RNA) where: Base-Base interactions energy: -453.521 where: short stacking energy: -192.103 Base-Backbone interact. energy: -0.421 local terms energy: -202.114462 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -58.176 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -659.465633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.465633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.703557 (E_RNA) where: Base-Base interactions energy: -457.246 where: short stacking energy: -195.360 Base-Backbone interact. energy: -0.028 local terms energy: -202.429467 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -58.485 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -651.040090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.040090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.313819 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -183.496 Base-Backbone interact. energy: -0.136 local terms energy: -196.276858 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -34.365 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -60.379 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: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -653.879334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.879334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.527228 (E_RNA) where: Base-Base interactions energy: -450.666 where: short stacking energy: -181.570 Base-Backbone interact. energy: 0.072 local terms energy: -204.932695 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -39.166 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -61.614 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -572.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739701 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -155.403 Base-Backbone interact. energy: 0.656 local terms energy: -172.229434 where: bonds (distance) C4'-P energy: -35.754 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -43.912 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -599.146980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.146980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460950 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.079 local terms energy: -170.966428 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -52.219 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: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -503.172897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.172897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.364199 (E_RNA) where: Base-Base interactions energy: -356.463 where: short stacking energy: -144.397 Base-Backbone interact. energy: 0.425 local terms energy: -152.326178 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 5.191 (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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -715.570985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.570985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.107040 (E_RNA) where: Base-Base interactions energy: -503.286 where: short stacking energy: -202.496 Base-Backbone interact. energy: -0.019 local terms energy: -212.801649 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -65.238 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -677.998511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.998511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.844716 (E_RNA) where: Base-Base interactions energy: -479.425 where: short stacking energy: -205.570 Base-Backbone interact. energy: -0.060 local terms energy: -199.358870 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -63.656 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -692.868995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.868995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.502929 (E_RNA) where: Base-Base interactions energy: -486.436 where: short stacking energy: -210.474 Base-Backbone interact. energy: -0.286 local terms energy: -206.781073 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -662.307350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.307350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.721225 (E_RNA) where: Base-Base interactions energy: -465.147 where: short stacking energy: -196.044 Base-Backbone interact. energy: -0.801 local terms energy: -196.772570 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -40.571 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -60.229 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -655.349781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.349781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.079696 (E_RNA) where: Base-Base interactions energy: -472.265 where: short stacking energy: -182.585 Base-Backbone interact. energy: -0.013 local terms energy: -183.802454 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -59.598 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: 93 Temperature: 1.150000 Total energy: -651.698950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.698950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.726307 (E_RNA) where: Base-Base interactions energy: -459.322 where: short stacking energy: -185.874 Base-Backbone interact. energy: -0.503 local terms energy: -191.901470 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -60.579 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -638.224306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.224306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.987736 (E_RNA) where: Base-Base interactions energy: -453.795 where: short stacking energy: -185.774 Base-Backbone interact. energy: -0.061 local terms energy: -185.132002 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -34.530 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -60.456 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -609.989835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.989835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.123694 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.069 local terms energy: -177.108942 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -59.332 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -570.322035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.322035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735400 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.559 local terms energy: -163.456041 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -55.068 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -497.839203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.839203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.690469 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -142.616 Base-Backbone interact. energy: -1.896 local terms energy: -137.685869 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -722.531774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.531774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.714034 (E_RNA) where: Base-Base interactions energy: -500.797 where: short stacking energy: -219.469 Base-Backbone interact. energy: -0.463 local terms energy: -221.454010 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -65.531 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -686.373930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.373930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.647354 (E_RNA) where: Base-Base interactions energy: -479.896 where: short stacking energy: -197.224 Base-Backbone interact. energy: -0.198 local terms energy: -206.553641 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -35.238 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -672.190262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.190262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.750844 (E_RNA) where: Base-Base interactions energy: -477.192 where: short stacking energy: -189.368 Base-Backbone interact. energy: -0.116 local terms energy: -195.443317 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -39.737 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -59.141 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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -684.922472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.922472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.627707 (E_RNA) where: Base-Base interactions energy: -474.776 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.003 local terms energy: -210.848560 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -41.049 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -65.163 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -659.460854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.460854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.668650 (E_RNA) where: Base-Base interactions energy: -469.808 where: short stacking energy: -193.560 Base-Backbone interact. energy: -0.080 local terms energy: -189.780669 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -54.748 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: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -648.186136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.186136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.745316 (E_RNA) where: Base-Base interactions energy: -460.996 where: short stacking energy: -195.398 Base-Backbone interact. energy: -0.322 local terms energy: -187.427615 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -59.468 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -627.109607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.109607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.326103 (E_RNA) where: Base-Base interactions energy: -449.063 where: short stacking energy: -180.136 Base-Backbone interact. energy: -1.094 local terms energy: -177.169271 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -59.076 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -623.598918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.598918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516415 (E_RNA) where: Base-Base interactions energy: -429.321 where: short stacking energy: -177.910 Base-Backbone interact. energy: 0.358 local terms energy: -195.552840 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -57.559 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: 94 Temperature: 1.300000 Total energy: -564.092974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.298779 (E_RNA) where: Base-Base interactions energy: -401.200 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.500 local terms energy: -162.598404 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -46.147 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: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -529.209705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.209705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442637 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.516 local terms energy: -161.167382 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -37.269 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -708.500669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.500669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695075 (E_RNA) where: Base-Base interactions energy: -498.949 where: short stacking energy: -213.301 Base-Backbone interact. energy: -0.007 local terms energy: -209.738850 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -63.532 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -688.133863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.133863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.613587 (E_RNA) where: Base-Base interactions energy: -482.239 where: short stacking energy: -191.780 Base-Backbone interact. energy: -0.125 local terms energy: -206.249743 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -63.221 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: 95 Temperature: 1.000000 Total energy: -677.750434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.750434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.995776 (E_RNA) where: Base-Base interactions energy: -485.237 where: short stacking energy: -200.697 Base-Backbone interact. energy: -0.073 local terms energy: -192.686637 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -682.475149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.475149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.868177 (E_RNA) where: Base-Base interactions energy: -476.276 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.559 local terms energy: -206.033165 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -39.132 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -64.680 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: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -662.183144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.183144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.712620 (E_RNA) where: Base-Base interactions energy: -458.215 where: short stacking energy: -190.228 Base-Backbone interact. energy: -0.210 local terms energy: -204.288342 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -65.709 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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -642.523458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.523458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.816682 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -195.164 Base-Backbone interact. energy: -0.022 local terms energy: -191.314772 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -63.891 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: 95 Temperature: 1.200000 Total energy: -637.474463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.474463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.037160 (E_RNA) where: Base-Base interactions energy: -451.857 where: short stacking energy: -184.846 Base-Backbone interact. energy: 1.400 local terms energy: -187.580292 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -618.157287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.157287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.484949 (E_RNA) where: Base-Base interactions energy: -439.186 where: short stacking energy: -177.461 Base-Backbone interact. energy: -0.311 local terms energy: -178.988214 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -53.513 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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -603.627934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.627934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.131375 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.807 local terms energy: -179.422730 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -558.354850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918487 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -142.270 Base-Backbone interact. energy: 0.855 local terms energy: -172.599497 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -44.725 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -699.756656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.756656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.001895 (E_RNA) where: Base-Base interactions energy: -489.573 where: short stacking energy: -204.631 Base-Backbone interact. energy: -0.069 local terms energy: -210.359393 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -56.706 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -696.684871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.410899 (E_RNA) where: Base-Base interactions energy: -494.843 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.103 local terms energy: -202.464681 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -61.104 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: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -687.435313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.435313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.395669 (E_RNA) where: Base-Base interactions energy: -480.308 where: short stacking energy: -205.167 Base-Backbone interact. energy: -0.003 local terms energy: -208.084843 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -65.426 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -677.976502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.976502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.250343 (E_RNA) where: Base-Base interactions energy: -480.988 where: short stacking energy: -189.676 Base-Backbone interact. energy: 4.452 local terms energy: -201.713887 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -38.167 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -63.796 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -659.790553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.790553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.974901 (E_RNA) where: Base-Base interactions energy: -464.229 where: short stacking energy: -194.444 Base-Backbone interact. energy: -0.186 local terms energy: -195.560636 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -645.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.734392 (E_RNA) where: Base-Base interactions energy: -453.807 where: short stacking energy: -186.135 Base-Backbone interact. energy: -0.020 local terms energy: -191.907039 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -59.327 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -642.493764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.493764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.960159 (E_RNA) where: Base-Base interactions energy: -450.276 where: short stacking energy: -175.877 Base-Backbone interact. energy: -0.138 local terms energy: -193.546586 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -61.144 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -610.380496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.817974 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.191 local terms energy: -177.972488 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -56.830 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -594.065550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.065550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807107 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -175.222 Base-Backbone interact. energy: 0.254 local terms energy: -177.239256 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -49.200 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: 96 Temperature: 1.350000 Total energy: -564.346309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.775093 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -165.928 Base-Backbone interact. energy: -0.827 local terms energy: -160.712348 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -45.154 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -707.605808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.605808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.660962 (E_RNA) where: Base-Base interactions energy: -490.395 where: short stacking energy: -205.454 Base-Backbone interact. energy: -1.222 local terms energy: -216.043740 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -36.436 tors. eta vs tors. theta energy: -63.542 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -696.805279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.805279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.256805 (E_RNA) where: Base-Base interactions energy: -478.719 where: short stacking energy: -196.583 Base-Backbone interact. energy: -0.012 local terms energy: -218.525709 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -58.885 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -694.671487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.671487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.835387 (E_RNA) where: Base-Base interactions energy: -486.505 where: short stacking energy: -211.570 Base-Backbone interact. energy: -0.049 local terms energy: -208.282048 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -28.170 tors. eta vs tors. theta energy: -67.742 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: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -670.693922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.693922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.237583 (E_RNA) where: Base-Base interactions energy: -466.787 where: short stacking energy: -202.388 Base-Backbone interact. energy: -1.095 local terms energy: -203.356222 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -667.222022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.008604 (E_RNA) where: Base-Base interactions energy: -466.848 where: short stacking energy: -194.835 Base-Backbone interact. energy: 0.029 local terms energy: -201.189414 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -59.103 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: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -635.607015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.607015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.814824 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -183.155 Base-Backbone interact. energy: -0.039 local terms energy: -194.719692 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -39.881 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -60.387 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: 97 Temperature: 1.200000 Total energy: -637.688376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.688376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.037940 (E_RNA) where: Base-Base interactions energy: -441.644 where: short stacking energy: -188.039 Base-Backbone interact. energy: -0.166 local terms energy: -196.227727 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -62.574 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -614.299793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.299793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.113697 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.970 local terms energy: -180.202489 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -55.311 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -601.116817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.705057 (E_RNA) where: Base-Base interactions energy: -441.095 where: short stacking energy: -184.064 Base-Backbone interact. energy: -0.022 local terms energy: -160.588071 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -53.943 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -565.688970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.322897 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.031 local terms energy: -161.356780 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -711.492661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.492661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.157210 (E_RNA) where: Base-Base interactions energy: -500.664 where: short stacking energy: -209.704 Base-Backbone interact. energy: -0.058 local terms energy: -211.434880 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -61.805 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -690.175181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.175181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.365922 (E_RNA) where: Base-Base interactions energy: -479.333 where: short stacking energy: -200.647 Base-Backbone interact. energy: 0.735 local terms energy: -211.767410 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -63.091 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -688.974980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.974980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.115107 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -197.829 Base-Backbone interact. energy: -0.001 local terms energy: -214.929375 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -65.749 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -676.872040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.872040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.564245 (E_RNA) where: Base-Base interactions energy: -478.822 where: short stacking energy: -197.592 Base-Backbone interact. energy: 1.067 local terms energy: -199.809526 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -59.157 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: 98 Temperature: 1.100000 Total energy: -659.228551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.228551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.033798 (E_RNA) where: Base-Base interactions energy: -475.773 where: short stacking energy: -189.411 Base-Backbone interact. energy: 0.447 local terms energy: -184.707736 where: bonds (distance) C4'-P energy: -34.683 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -611.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.141476 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -175.395 Base-Backbone interact. energy: -0.201 local terms energy: -178.874824 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -46.816 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: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -616.665689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.665689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.880524 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -173.211 Base-Backbone interact. energy: -0.085 local terms energy: -178.644473 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -620.425920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.425920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.709113 (E_RNA) where: Base-Base interactions energy: -439.976 where: short stacking energy: -177.314 Base-Backbone interact. energy: -0.199 local terms energy: -180.534338 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -50.596 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: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -593.643997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.643997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.823796 (E_RNA) where: Base-Base interactions energy: -427.329 where: short stacking energy: -175.694 Base-Backbone interact. energy: -0.121 local terms energy: -166.373834 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -38.279 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -559.437031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.437031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147161 (E_RNA) where: Base-Base interactions energy: -399.111 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.619 local terms energy: -160.416431 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -701.261253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.261253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.396752 (E_RNA) where: Base-Base interactions energy: -493.645 where: short stacking energy: -192.191 Base-Backbone interact. energy: 0.279 local terms energy: -208.031393 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -60.053 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -692.098540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.098540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.255015 (E_RNA) where: Base-Base interactions energy: -482.843 where: short stacking energy: -200.257 Base-Backbone interact. energy: -0.025 local terms energy: -209.386712 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -34.091 tors. eta vs tors. theta energy: -60.492 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -687.897484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.897484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.388609 (E_RNA) where: Base-Base interactions energy: -471.883 where: short stacking energy: -200.952 Base-Backbone interact. energy: -0.049 local terms energy: -216.456431 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -65.602 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -674.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.484716 (E_RNA) where: Base-Base interactions energy: -464.385 where: short stacking energy: -191.508 Base-Backbone interact. energy: -0.675 local terms energy: -210.424972 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -61.830 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -677.715314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.715314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.753205 (E_RNA) where: Base-Base interactions energy: -476.173 where: short stacking energy: -197.793 Base-Backbone interact. energy: -0.338 local terms energy: -201.242537 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -38.537 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -60.736 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: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -635.598646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.598646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.079874 (E_RNA) where: Base-Base interactions energy: -451.959 where: short stacking energy: -182.917 Base-Backbone interact. energy: -0.422 local terms energy: -183.698724 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -52.011 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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -596.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.875498 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.250 local terms energy: -178.580938 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.731 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -619.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.845150 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -180.041 Base-Backbone interact. energy: -0.313 local terms energy: -178.704356 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -39.083 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -57.554 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -596.845587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576315 (E_RNA) where: Base-Base interactions energy: -408.617 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.563 local terms energy: -188.396775 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -561.500559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.500559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591619 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -164.242 Base-Backbone interact. energy: 0.511 local terms energy: -162.375273 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -708.754747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.754747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.866550 (E_RNA) where: Base-Base interactions energy: -494.711 where: short stacking energy: -200.072 Base-Backbone interact. energy: -0.050 local terms energy: -214.104631 where: bonds (distance) C4'-P energy: -40.788 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -61.294 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -684.853469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.853469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.251437 (E_RNA) where: Base-Base interactions energy: -478.741 where: short stacking energy: -204.280 Base-Backbone interact. energy: -0.117 local terms energy: -206.393664 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -35.185 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -60.931 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -682.885942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.885942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.166850 (E_RNA) where: Base-Base interactions energy: -480.739 where: short stacking energy: -199.886 Base-Backbone interact. energy: -0.047 local terms energy: -202.380879 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -62.277 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: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -673.233483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.233483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.640087 (E_RNA) where: Base-Base interactions energy: -480.181 where: short stacking energy: -191.028 Base-Backbone interact. energy: -0.095 local terms energy: -193.364197 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -40.484 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -57.499 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -677.458079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.458079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.243215 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -189.417 Base-Backbone interact. energy: -3.128 local terms energy: -197.781345 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -38.683 flat angles C4'-P-C4' energy: -41.725 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -60.539 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -644.025243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.025243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.480740 (E_RNA) where: Base-Base interactions energy: -455.959 where: short stacking energy: -178.607 Base-Backbone interact. energy: -0.092 local terms energy: -188.429856 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -58.648 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: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -614.222191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.222191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688372 (E_RNA) where: Base-Base interactions energy: -424.707 where: short stacking energy: -175.860 Base-Backbone interact. energy: -0.520 local terms energy: -189.460932 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -598.871200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.871200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140188 (E_RNA) where: Base-Base interactions energy: -421.544 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.655 local terms energy: -177.940356 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -585.285145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.285145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194194 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -174.224 Base-Backbone interact. energy: -0.158 local terms energy: -150.354514 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -51.454 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: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -566.592488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.592488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.147499 (E_RNA) where: Base-Base interactions energy: -395.308 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.442 local terms energy: -171.397653 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -705.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.393331 (E_RNA) where: Base-Base interactions energy: -499.825 where: short stacking energy: -204.298 Base-Backbone interact. energy: -0.525 local terms energy: -205.043716 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -684.144228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.144228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.582885 (E_RNA) where: Base-Base interactions energy: -486.119 where: short stacking energy: -186.610 Base-Backbone interact. energy: -0.577 local terms energy: -197.886737 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -60.321 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: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -668.165057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.165057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.359255 (E_RNA) where: Base-Base interactions energy: -471.053 where: short stacking energy: -200.762 Base-Backbone interact. energy: 0.552 local terms energy: -197.858737 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -62.971 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: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -682.917479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.917479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.243791 (E_RNA) where: Base-Base interactions energy: -487.449 where: short stacking energy: -201.370 Base-Backbone interact. energy: 1.147 local terms energy: -196.942108 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -57.036 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -647.412483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.412483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.929980 (E_RNA) where: Base-Base interactions energy: -457.406 where: short stacking energy: -178.062 Base-Backbone interact. energy: -0.361 local terms energy: -190.163496 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -37.839 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -56.030 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -638.341243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.341243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.522751 (E_RNA) where: Base-Base interactions energy: -455.315 where: short stacking energy: -184.717 Base-Backbone interact. energy: -0.963 local terms energy: -183.244017 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -611.610556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.610556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.847369 (E_RNA) where: Base-Base interactions energy: -444.404 where: short stacking energy: -173.300 Base-Backbone interact. energy: 4.767 local terms energy: -172.209916 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -601.971802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.971802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.702913 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.506 local terms energy: -173.287991 where: bonds (distance) C4'-P energy: -39.194 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -587.593404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.939180 (E_RNA) where: Base-Base interactions energy: -422.517 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.152 local terms energy: -165.270526 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -37.945 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -543.410973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.410973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691443 (E_RNA) where: Base-Base interactions energy: -392.896 where: short stacking energy: -148.698 Base-Backbone interact. energy: 0.158 local terms energy: -150.953804 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -34.167 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: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -709.821747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.821747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.556851 (E_RNA) where: Base-Base interactions energy: -491.651 where: short stacking energy: -201.105 Base-Backbone interact. energy: -1.005 local terms energy: -217.901454 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -61.275 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: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -697.149454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.149454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.583859 (E_RNA) where: Base-Base interactions energy: -498.071 where: short stacking energy: -206.241 Base-Backbone interact. energy: -1.591 local terms energy: -197.921705 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -42.159 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -66.514 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: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -685.501893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.501893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.663171 (E_RNA) where: Base-Base interactions energy: -479.924 where: short stacking energy: -202.378 Base-Backbone interact. energy: -0.349 local terms energy: -205.389813 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -61.254 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: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -676.311129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.311129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.778950 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -190.175 Base-Backbone interact. energy: -0.022 local terms energy: -206.453756 where: bonds (distance) C4'-P energy: -37.580 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -43.821 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -64.512 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -654.793757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.793757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.946657 (E_RNA) where: Base-Base interactions energy: -474.379 where: short stacking energy: -187.565 Base-Backbone interact. energy: -0.157 local terms energy: -180.410729 where: bonds (distance) C4'-P energy: -34.506 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -56.412 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -631.498524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.498524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.820551 (E_RNA) where: Base-Base interactions energy: -440.691 where: short stacking energy: -176.972 Base-Backbone interact. energy: 0.869 local terms energy: -191.999280 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -51.063 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -619.294464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.294464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.872992 (E_RNA) where: Base-Base interactions energy: -442.039 where: short stacking energy: -181.956 Base-Backbone interact. energy: -0.130 local terms energy: -177.704458 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -58.875 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: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -606.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509846 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -181.841 Base-Backbone interact. energy: -0.096 local terms energy: -165.904862 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -38.319 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -57.622 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: 102 Temperature: 1.300000 Total energy: -535.802245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.802245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.312326 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -150.019 Base-Backbone interact. energy: -0.144 local terms energy: -157.786957 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -39.340 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: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -548.251442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.251442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.748278 (E_RNA) where: Base-Base interactions energy: -390.714 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.389 local terms energy: -157.645536 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -43.126 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -704.633492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.633492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.143622 (E_RNA) where: Base-Base interactions energy: -499.136 where: short stacking energy: -212.812 Base-Backbone interact. energy: -0.001 local terms energy: -206.006601 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -65.030 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -698.762255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.171507 (E_RNA) where: Base-Base interactions energy: -487.863 where: short stacking energy: -212.355 Base-Backbone interact. energy: -0.031 local terms energy: -211.277161 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -64.284 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -686.193049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.193049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.595451 (E_RNA) where: Base-Base interactions energy: -477.274 where: short stacking energy: -200.390 Base-Backbone interact. energy: -0.107 local terms energy: -209.214366 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -66.381 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -671.830359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.830359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.132453 (E_RNA) where: Base-Base interactions energy: -472.347 where: short stacking energy: -207.918 Base-Backbone interact. energy: -0.298 local terms energy: -199.488343 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -63.061 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: 103 Temperature: 1.100000 Total energy: -676.217476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.217476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.644371 (E_RNA) where: Base-Base interactions energy: -473.222 where: short stacking energy: -201.274 Base-Backbone interact. energy: -0.008 local terms energy: -203.414533 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -65.637 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: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -647.271630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.271630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.615531 (E_RNA) where: Base-Base interactions energy: -456.419 where: short stacking energy: -185.093 Base-Backbone interact. energy: 1.472 local terms energy: -192.668382 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -56.882 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -627.753064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.753064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.359893 (E_RNA) where: Base-Base interactions energy: -462.310 where: short stacking energy: -187.236 Base-Backbone interact. energy: -0.389 local terms energy: -166.661191 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -59.998 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -601.546742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.546742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.628194 (E_RNA) where: Base-Base interactions energy: -442.037 where: short stacking energy: -182.147 Base-Backbone interact. energy: -0.021 local terms energy: -159.570586 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -54.063 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -539.237568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.237568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004903 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.376 local terms energy: -165.749634 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.937 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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -549.738548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.738548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.247787 (E_RNA) where: Base-Base interactions energy: -377.717 where: short stacking energy: -154.871 Base-Backbone interact. energy: 2.460 local terms energy: -174.990794 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -52.473 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: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -705.032435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.354386 (E_RNA) where: Base-Base interactions energy: -492.492 where: short stacking energy: -208.154 Base-Backbone interact. energy: -0.097 local terms energy: -212.765033 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -45.842 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -61.510 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -698.438827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.438827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.695620 (E_RNA) where: Base-Base interactions energy: -486.420 where: short stacking energy: -203.263 Base-Backbone interact. energy: -0.065 local terms energy: -212.210828 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -64.286 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -686.754453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.754453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.517974 (E_RNA) where: Base-Base interactions energy: -480.492 where: short stacking energy: -209.489 Base-Backbone interact. energy: -0.594 local terms energy: -206.431277 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -33.382 tors. eta vs tors. theta energy: -66.012 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -667.451070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.451070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.032676 (E_RNA) where: Base-Base interactions energy: -473.117 where: short stacking energy: -201.977 Base-Backbone interact. energy: -0.591 local terms energy: -194.324471 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -59.927 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -645.461648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.461648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.944685 (E_RNA) where: Base-Base interactions energy: -453.923 where: short stacking energy: -187.152 Base-Backbone interact. energy: -0.005 local terms energy: -192.017122 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -61.942 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: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -652.426988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.426988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.147469 (E_RNA) where: Base-Base interactions energy: -473.389 where: short stacking energy: -196.330 Base-Backbone interact. energy: 0.301 local terms energy: -180.058923 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -38.506 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -58.308 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -648.921599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.921599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.498253 (E_RNA) where: Base-Base interactions energy: -461.363 where: short stacking energy: -186.109 Base-Backbone interact. energy: 0.514 local terms energy: -188.648821 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -60.233 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -602.820688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.489635 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.098 local terms energy: -169.009137 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -570.485640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945788 (E_RNA) where: Base-Base interactions energy: -407.958 where: short stacking energy: -162.760 Base-Backbone interact. energy: 0.828 local terms energy: -163.816356 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -549.733744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.227726 (E_RNA) where: Base-Base interactions energy: -398.368 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.774 local terms energy: -151.085675 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -44.381 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: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -705.468570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.468570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.155344 (E_RNA) where: Base-Base interactions energy: -498.309 where: short stacking energy: -207.909 Base-Backbone interact. energy: -0.559 local terms energy: -207.286899 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -57.846 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -699.214474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.214474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.857878 (E_RNA) where: Base-Base interactions energy: -480.205 where: short stacking energy: -207.454 Base-Backbone interact. energy: -0.196 local terms energy: -219.456192 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -63.335 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -689.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.265199 (E_RNA) where: Base-Base interactions energy: -481.316 where: short stacking energy: -205.895 Base-Backbone interact. energy: -0.250 local terms energy: -207.699459 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -60.936 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -657.066909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.066909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.346640 (E_RNA) where: Base-Base interactions energy: -473.036 where: short stacking energy: -193.981 Base-Backbone interact. energy: -1.302 local terms energy: -183.008707 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -36.683 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -61.140 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -660.906779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.906779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.631020 (E_RNA) where: Base-Base interactions energy: -459.322 where: short stacking energy: -185.299 Base-Backbone interact. energy: -0.193 local terms energy: -202.116216 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -58.591 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -645.812393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.812393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.149582 (E_RNA) where: Base-Base interactions energy: -463.781 where: short stacking energy: -193.264 Base-Backbone interact. energy: -0.012 local terms energy: -182.356416 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -635.597232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.597232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.963425 (E_RNA) where: Base-Base interactions energy: -445.428 where: short stacking energy: -185.388 Base-Backbone interact. energy: 0.205 local terms energy: -190.740733 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -608.454254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.454254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.011563 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.499 local terms energy: -178.786180 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -54.007 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -567.119907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206104 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -153.712 Base-Backbone interact. energy: -0.502 local terms energy: -162.873979 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.412 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -543.666703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.666703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.973070 (E_RNA) where: Base-Base interactions energy: -393.881 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.504 local terms energy: -149.588069 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -705.379403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.379403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.511815 (E_RNA) where: Base-Base interactions energy: -488.845 where: short stacking energy: -212.805 Base-Backbone interact. energy: -0.174 local terms energy: -216.493332 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -61.234 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -701.408313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.408313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.910852 (E_RNA) where: Base-Base interactions energy: -483.408 where: short stacking energy: -213.496 Base-Backbone interact. energy: -0.401 local terms energy: -218.101920 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -70.828 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -690.791699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.791699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.997438 (E_RNA) where: Base-Base interactions energy: -475.712 where: short stacking energy: -211.948 Base-Backbone interact. energy: -0.013 local terms energy: -215.271915 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -65.761 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -667.325611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.325611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.660094 (E_RNA) where: Base-Base interactions energy: -470.028 where: short stacking energy: -192.091 Base-Backbone interact. energy: -0.715 local terms energy: -196.916986 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -60.352 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: 106 Temperature: 1.100000 Total energy: -644.306330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.306330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.537382 (E_RNA) where: Base-Base interactions energy: -455.386 where: short stacking energy: -191.104 Base-Backbone interact. energy: -0.422 local terms energy: -188.729282 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -54.208 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: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -647.151354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.151354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.798014 (E_RNA) where: Base-Base interactions energy: -456.639 where: short stacking energy: -185.645 Base-Backbone interact. energy: -0.072 local terms energy: -191.086708 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -58.802 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -618.055456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.055456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.641031 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -175.852 Base-Backbone interact. energy: -0.247 local terms energy: -184.624871 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -55.350 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -620.619509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.619509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.776524 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -181.613 Base-Backbone interact. energy: -0.212 local terms energy: -191.220518 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -55.998 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -570.648835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037098 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -165.664 Base-Backbone interact. energy: -1.103 local terms energy: -158.009214 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -535.030663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.383001 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.992 local terms energy: -144.680610 where: bonds (distance) C4'-P energy: -32.973 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -39.369 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: 9 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -706.014751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.014751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.607926 (E_RNA) where: Base-Base interactions energy: -494.747 where: short stacking energy: -195.243 Base-Backbone interact. energy: -0.269 local terms energy: -211.592025 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -63.286 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -695.662367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.662367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.212970 (E_RNA) where: Base-Base interactions energy: -495.217 where: short stacking energy: -204.631 Base-Backbone interact. energy: -0.017 local terms energy: -200.978882 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -39.187 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -677.614367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.614367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.827664 (E_RNA) where: Base-Base interactions energy: -480.839 where: short stacking energy: -198.816 Base-Backbone interact. energy: -0.627 local terms energy: -196.361727 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -57.562 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -664.370613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.370613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.833980 (E_RNA) where: Base-Base interactions energy: -457.919 where: short stacking energy: -192.150 Base-Backbone interact. energy: -0.140 local terms energy: -206.774629 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -647.643851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.643851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.852387 (E_RNA) where: Base-Base interactions energy: -460.886 where: short stacking energy: -180.261 Base-Backbone interact. energy: -1.205 local terms energy: -186.761911 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -659.683130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.683130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.787630 (E_RNA) where: Base-Base interactions energy: -475.248 where: short stacking energy: -194.276 Base-Backbone interact. energy: -0.121 local terms energy: -185.418376 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -57.402 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -616.183683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.183683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.422745 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -176.793 Base-Backbone interact. energy: 2.469 local terms energy: -179.834377 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -596.706867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985496 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.303 local terms energy: -168.433169 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -34.854 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.950 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: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -595.381896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246722 (E_RNA) where: Base-Base interactions energy: -413.651 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.191 local terms energy: -182.404816 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.838 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: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -535.749747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.749747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.283296 (E_RNA) where: Base-Base interactions energy: -384.155 where: short stacking energy: -155.134 Base-Backbone interact. energy: 4.764 local terms energy: -156.893052 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -39.081 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: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -708.106726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.106726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.475272 (E_RNA) where: Base-Base interactions energy: -510.176 where: short stacking energy: -215.683 Base-Backbone interact. energy: -0.258 local terms energy: -198.041854 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -35.484 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -58.272 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -701.770244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.770244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.036803 (E_RNA) where: Base-Base interactions energy: -490.585 where: short stacking energy: -208.929 Base-Backbone interact. energy: -0.078 local terms energy: -211.373975 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -62.445 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -685.667581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.667581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.027259 (E_RNA) where: Base-Base interactions energy: -490.386 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.021 local terms energy: -195.620073 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -67.936 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: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -689.691296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.691296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.977596 (E_RNA) where: Base-Base interactions energy: -488.777 where: short stacking energy: -208.816 Base-Backbone interact. energy: 0.161 local terms energy: -201.361398 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -65.986 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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -637.620006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.620006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.978866 (E_RNA) where: Base-Base interactions energy: -451.125 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.094 local terms energy: -186.760271 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -37.355 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -57.336 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: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -663.121942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.121942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.914330 (E_RNA) where: Base-Base interactions energy: -469.591 where: short stacking energy: -202.354 Base-Backbone interact. energy: -0.052 local terms energy: -194.271145 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -61.769 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -638.883958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.883958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.563551 (E_RNA) where: Base-Base interactions energy: -452.600 where: short stacking energy: -180.298 Base-Backbone interact. energy: -1.323 local terms energy: -185.640276 where: bonds (distance) C4'-P energy: -38.752 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -59.179 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -636.135982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.135982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.406067 (E_RNA) where: Base-Base interactions energy: -453.243 where: short stacking energy: -195.843 Base-Backbone interact. energy: -0.046 local terms energy: -183.117515 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -58.703 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: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -597.778882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.778882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.086858 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.329 local terms energy: -163.384508 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -543.316967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.316967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768504 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -155.756 Base-Backbone interact. energy: 1.631 local terms energy: -156.107002 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -41.550 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: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -698.241033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.241033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.420931 (E_RNA) where: Base-Base interactions energy: -482.254 where: short stacking energy: -207.708 Base-Backbone interact. energy: -0.007 local terms energy: -216.159697 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -65.305 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: 109 Temperature: 0.950000 Total energy: -693.739117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.739117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.045176 (E_RNA) where: Base-Base interactions energy: -483.742 where: short stacking energy: -204.797 Base-Backbone interact. energy: 0.631 local terms energy: -211.934526 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -61.141 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: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -691.827222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.827222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.216904 (E_RNA) where: Base-Base interactions energy: -485.950 where: short stacking energy: -210.594 Base-Backbone interact. energy: -0.775 local terms energy: -205.492130 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -32.374 tors. eta vs tors. theta energy: -63.100 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: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -671.822098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.822098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.555313 (E_RNA) where: Base-Base interactions energy: -478.717 where: short stacking energy: -189.450 Base-Backbone interact. energy: -0.191 local terms energy: -193.647400 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -58.939 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: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -662.395101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.395101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.842451 (E_RNA) where: Base-Base interactions energy: -462.165 where: short stacking energy: -192.839 Base-Backbone interact. energy: -0.630 local terms energy: -200.048433 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -59.299 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -646.330116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.330116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.080335 (E_RNA) where: Base-Base interactions energy: -449.974 where: short stacking energy: -189.688 Base-Backbone interact. energy: -1.717 local terms energy: -195.389517 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -37.415 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -648.348483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.348483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.561736 (E_RNA) where: Base-Base interactions energy: -452.725 where: short stacking energy: -184.154 Base-Backbone interact. energy: -0.083 local terms energy: -195.754183 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -64.392 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -606.346711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886541 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -178.250 Base-Backbone interact. energy: -0.188 local terms energy: -182.442172 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -53.843 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -596.518357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.518357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048888 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -159.850 Base-Backbone interact. energy: -1.245 local terms energy: -184.909582 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -46.879 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: 109 Temperature: 1.350000 Total energy: -524.115128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.115128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.806222 (E_RNA) where: Base-Base interactions energy: -373.575 where: short stacking energy: -152.383 Base-Backbone interact. energy: 1.665 local terms energy: -152.896757 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -36.389 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: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -703.599973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.599973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.801323 (E_RNA) where: Base-Base interactions energy: -486.031 where: short stacking energy: -196.487 Base-Backbone interact. energy: -1.058 local terms energy: -216.712133 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -34.784 tors. eta vs tors. theta energy: -64.502 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: 110 Temperature: 0.950000 Total energy: -683.760484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.760484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.941497 (E_RNA) where: Base-Base interactions energy: -470.364 where: short stacking energy: -186.255 Base-Backbone interact. energy: -0.815 local terms energy: -213.762587 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -60.479 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -692.262199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.262199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.762537 (E_RNA) where: Base-Base interactions energy: -504.220 where: short stacking energy: -214.388 Base-Backbone interact. energy: -0.019 local terms energy: -188.523185 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -64.279 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -682.888246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.888246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.198223 (E_RNA) where: Base-Base interactions energy: -479.522 where: short stacking energy: -193.892 Base-Backbone interact. energy: -0.049 local terms energy: -203.627472 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -63.543 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: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -668.806173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.806173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.706628 (E_RNA) where: Base-Base interactions energy: -470.444 where: short stacking energy: -195.292 Base-Backbone interact. energy: -0.099 local terms energy: -199.163449 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -62.832 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: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -657.958951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.958951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.420806 (E_RNA) where: Base-Base interactions energy: -460.444 where: short stacking energy: -183.875 Base-Backbone interact. energy: 0.788 local terms energy: -198.765141 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -33.696 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -58.691 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -621.656699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.656699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.164961 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -184.014 Base-Backbone interact. energy: 1.934 local terms energy: -180.880564 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -52.479 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -608.903296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.903296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.812522 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.642 local terms energy: -171.380317 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -51.725 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: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -602.404888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.404888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614921 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.404 local terms energy: -180.135599 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -59.874 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: 110 Temperature: 1.350000 Total energy: -544.788091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952287 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -157.383 Base-Backbone interact. energy: 1.146 local terms energy: -148.357724 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -38.411 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: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -708.886130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.886130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.058269 (E_RNA) where: Base-Base interactions energy: -500.660 where: short stacking energy: -218.825 Base-Backbone interact. energy: -0.043 local terms energy: -208.355553 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -66.394 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -692.939603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.939603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.417022 (E_RNA) where: Base-Base interactions energy: -478.340 where: short stacking energy: -198.552 Base-Backbone interact. energy: -0.164 local terms energy: -214.912363 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -65.154 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -683.717984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.717984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021818 (E_RNA) where: Base-Base interactions energy: -478.428 where: short stacking energy: -200.518 Base-Backbone interact. energy: -0.099 local terms energy: -205.495238 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -676.131694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.131694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.964103 (E_RNA) where: Base-Base interactions energy: -470.776 where: short stacking energy: -201.073 Base-Backbone interact. energy: -0.040 local terms energy: -206.148199 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -64.412 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: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -669.346168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.898202 (E_RNA) where: Base-Base interactions energy: -470.886 where: short stacking energy: -204.532 Base-Backbone interact. energy: 1.521 local terms energy: -200.532705 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -66.347 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -620.297775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.297775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.535849 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -177.689 Base-Backbone interact. energy: -0.688 local terms energy: -190.500183 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -53.765 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -624.325038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.325038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.850755 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -185.094 Base-Backbone interact. energy: -1.112 local terms energy: -178.355565 where: bonds (distance) C4'-P energy: -39.740 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -55.824 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -606.314569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.314569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.559547 (E_RNA) where: Base-Base interactions energy: -440.338 where: short stacking energy: -187.147 Base-Backbone interact. energy: -0.536 local terms energy: -165.685771 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -588.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.032965 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -174.492 Base-Backbone interact. energy: -0.463 local terms energy: -168.917274 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.655 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: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -572.885400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.885400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238942 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -162.522 Base-Backbone interact. energy: -0.390 local terms energy: -166.083214 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -38.829 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -711.676826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.676826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.827493 (E_RNA) where: Base-Base interactions energy: -491.742 where: short stacking energy: -212.992 Base-Backbone interact. energy: -0.178 local terms energy: -219.907408 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -68.205 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: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -698.568018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.568018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.921936 (E_RNA) where: Base-Base interactions energy: -492.480 where: short stacking energy: -206.438 Base-Backbone interact. energy: -0.420 local terms energy: -206.021793 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -44.383 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -62.955 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -697.422864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.422864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.687971 (E_RNA) where: Base-Base interactions energy: -490.459 where: short stacking energy: -199.373 Base-Backbone interact. energy: 0.702 local terms energy: -207.931196 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -661.206655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.206655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.588350 (E_RNA) where: Base-Base interactions energy: -468.846 where: short stacking energy: -191.550 Base-Backbone interact. energy: -0.055 local terms energy: -192.687883 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -58.666 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -638.894413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.894413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.976028 (E_RNA) where: Base-Base interactions energy: -453.323 where: short stacking energy: -192.037 Base-Backbone interact. energy: -0.190 local terms energy: -185.463153 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -52.285 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: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -647.884986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.884986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.573911 (E_RNA) where: Base-Base interactions energy: -471.171 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.092 local terms energy: -177.310874 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -32.511 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -61.305 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: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -626.511589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.511589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.778509 (E_RNA) where: Base-Base interactions energy: -451.135 where: short stacking energy: -182.603 Base-Backbone interact. energy: -0.090 local terms energy: -176.552896 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -60.625 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -613.577320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.812083 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -179.012 Base-Backbone interact. energy: -0.156 local terms energy: -175.977336 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -57.273 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -567.502414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.502414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542653 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -147.772 Base-Backbone interact. energy: -0.088 local terms energy: -166.602443 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -42.701 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -542.777465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.396137 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -148.687 Base-Backbone interact. energy: 0.128 local terms energy: -157.508470 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -37.707 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -45.904 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: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -706.707487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.707487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.469410 (E_RNA) where: Base-Base interactions energy: -492.666 where: short stacking energy: -205.074 Base-Backbone interact. energy: -0.326 local terms energy: -214.476529 where: bonds (distance) C4'-P energy: -37.911 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -65.517 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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -709.693566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.693566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.781327 (E_RNA) where: Base-Base interactions energy: -488.855 where: short stacking energy: -211.208 Base-Backbone interact. energy: -0.072 local terms energy: -220.854472 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -67.671 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -678.947180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.947180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.424386 (E_RNA) where: Base-Base interactions energy: -480.762 where: short stacking energy: -208.415 Base-Backbone interact. energy: -0.075 local terms energy: -198.587473 where: bonds (distance) C4'-P energy: -32.766 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -64.087 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -667.143820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.143820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.482360 (E_RNA) where: Base-Base interactions energy: -464.889 where: short stacking energy: -199.222 Base-Backbone interact. energy: -0.011 local terms energy: -202.582412 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -61.096 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: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -628.530277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.530277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.036223 (E_RNA) where: Base-Base interactions energy: -449.261 where: short stacking energy: -185.235 Base-Backbone interact. energy: -0.033 local terms energy: -179.742415 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -52.626 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -642.374034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.374034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.884449 (E_RNA) where: Base-Base interactions energy: -459.008 where: short stacking energy: -182.637 Base-Backbone interact. energy: -0.297 local terms energy: -184.579347 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -56.290 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -638.474601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.474601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.832200 (E_RNA) where: Base-Base interactions energy: -472.123 where: short stacking energy: -184.510 Base-Backbone interact. energy: -0.243 local terms energy: -166.466190 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -56.172 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: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -626.510231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.510231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.103336 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -180.927 Base-Backbone interact. energy: -0.188 local terms energy: -191.389428 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -58.203 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: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -585.518467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341253 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -161.788 Base-Backbone interact. energy: 0.221 local terms energy: -163.023444 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -36.130 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 2.823 (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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -524.927851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.927851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816542 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.237 local terms energy: -145.061803 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -716.143724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.143724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.225790 (E_RNA) where: Base-Base interactions energy: -504.043 where: short stacking energy: -215.234 Base-Backbone interact. energy: -0.115 local terms energy: -212.068313 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -70.510 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: 114 Temperature: 0.950000 Total energy: -700.513105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.513105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.800050 (E_RNA) where: Base-Base interactions energy: -495.589 where: short stacking energy: -206.285 Base-Backbone interact. energy: -0.104 local terms energy: -205.107241 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -64.473 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: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -689.264557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.264557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.528187 (E_RNA) where: Base-Base interactions energy: -481.491 where: short stacking energy: -199.607 Base-Backbone interact. energy: -0.002 local terms energy: -208.034977 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -36.351 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -64.317 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -677.199785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.199785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.942884 (E_RNA) where: Base-Base interactions energy: -487.929 where: short stacking energy: -201.283 Base-Backbone interact. energy: -0.812 local terms energy: -189.202074 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -61.727 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -633.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.593501 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -182.033 Base-Backbone interact. energy: -0.569 local terms energy: -183.597991 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -36.771 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -51.189 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -643.191840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.191840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.545164 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -183.685 Base-Backbone interact. energy: 0.446 local terms energy: -198.880683 where: bonds (distance) C4'-P energy: -35.277 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -56.948 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -625.959745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.959745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.598817 (E_RNA) where: Base-Base interactions energy: -454.948 where: short stacking energy: -185.505 Base-Backbone interact. energy: -0.363 local terms energy: -171.287491 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -618.185266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.185266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.752872 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.015 local terms energy: -178.277599 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -626.166564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.166564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.472649 (E_RNA) where: Base-Base interactions energy: -449.317 where: short stacking energy: -186.178 Base-Backbone interact. energy: -0.068 local terms energy: -177.087784 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -54.866 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -531.646381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323914 (E_RNA) where: Base-Base interactions energy: -382.698 where: short stacking energy: -149.900 Base-Backbone interact. energy: 5.611 local terms energy: -155.237581 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -705.881953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.881953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.424976 (E_RNA) where: Base-Base interactions energy: -487.303 where: short stacking energy: -199.141 Base-Backbone interact. energy: -0.017 local terms energy: -219.105366 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -696.990494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.990494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.450476 (E_RNA) where: Base-Base interactions energy: -488.361 where: short stacking energy: -193.162 Base-Backbone interact. energy: -0.014 local terms energy: -209.074750 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -41.747 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -64.424 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: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -670.631841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.631841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.219023 (E_RNA) where: Base-Base interactions energy: -480.747 where: short stacking energy: -187.026 Base-Backbone interact. energy: 1.936 local terms energy: -192.408080 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -653.402897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.402897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.974399 (E_RNA) where: Base-Base interactions energy: -476.839 where: short stacking energy: -177.289 Base-Backbone interact. energy: -1.776 local terms energy: -175.359844 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -33.802 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -54.070 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -672.679537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.679537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.183218 (E_RNA) where: Base-Base interactions energy: -467.294 where: short stacking energy: -192.168 Base-Backbone interact. energy: -0.410 local terms energy: -205.479204 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -58.277 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: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -626.104545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.104545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.294177 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -186.902 Base-Backbone interact. energy: -0.111 local terms energy: -189.587051 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -64.221 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -619.551557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.551557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.086611 (E_RNA) where: Base-Base interactions energy: -444.526 where: short stacking energy: -186.408 Base-Backbone interact. energy: -0.158 local terms energy: -176.402417 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -618.027362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.027362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.810972 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -176.591 Base-Backbone interact. energy: -0.198 local terms energy: -176.522914 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -52.832 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: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -612.198016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.198016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727765 (E_RNA) where: Base-Base interactions energy: -438.018 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.163 local terms energy: -174.546069 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -55.836 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: 115 Temperature: 1.350000 Total energy: -535.315104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.315104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.787461 (E_RNA) where: Base-Base interactions energy: -387.294 where: short stacking energy: -146.430 Base-Backbone interact. energy: -1.135 local terms energy: -147.358945 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -42.562 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: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -701.621162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.621162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.939289 (E_RNA) where: Base-Base interactions energy: -493.107 where: short stacking energy: -211.936 Base-Backbone interact. energy: -0.019 local terms energy: -208.813044 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -67.918 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -693.570589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.570589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.859465 (E_RNA) where: Base-Base interactions energy: -486.252 where: short stacking energy: -200.487 Base-Backbone interact. energy: 0.009 local terms energy: -207.616203 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -672.199119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.199119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.671548 (E_RNA) where: Base-Base interactions energy: -478.884 where: short stacking energy: -195.358 Base-Backbone interact. energy: -0.980 local terms energy: -192.807508 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -59.555 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -652.460942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.460942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.149581 (E_RNA) where: Base-Base interactions energy: -468.120 where: short stacking energy: -185.027 Base-Backbone interact. energy: -0.477 local terms energy: -184.553066 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -668.346388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.346388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.898339 (E_RNA) where: Base-Base interactions energy: -460.625 where: short stacking energy: -202.543 Base-Backbone interact. energy: -1.426 local terms energy: -206.847392 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -646.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.947967 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -185.569 Base-Backbone interact. energy: -0.208 local terms energy: -196.716413 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -624.448627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.925846 (E_RNA) where: Base-Base interactions energy: -462.705 where: short stacking energy: -191.470 Base-Backbone interact. energy: 2.849 local terms energy: -165.069703 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -38.627 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -50.414 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: 8, replica: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -623.002242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.002242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.326118 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -176.895 Base-Backbone interact. energy: -0.304 local terms energy: -185.751276 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -34.817 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -597.243149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.243149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712824 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -164.402 Base-Backbone interact. energy: -1.038 local terms energy: -184.759075 where: bonds (distance) C4'-P energy: -35.086 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.724 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: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -556.044457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.319526 (E_RNA) where: Base-Base interactions energy: -406.612 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.609 local terms energy: -149.099011 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -48.309 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -698.920569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.920569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.110417 (E_RNA) where: Base-Base interactions energy: -488.765 where: short stacking energy: -212.437 Base-Backbone interact. energy: -0.017 local terms energy: -210.328661 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -64.890 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: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -698.655439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.655439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.275367 (E_RNA) where: Base-Base interactions energy: -489.194 where: short stacking energy: -197.085 Base-Backbone interact. energy: -0.307 local terms energy: -209.774444 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -61.503 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: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -662.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.666110 (E_RNA) where: Base-Base interactions energy: -468.841 where: short stacking energy: -194.331 Base-Backbone interact. energy: -0.346 local terms energy: -193.479440 where: bonds (distance) C4'-P energy: -35.881 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -57.623 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -676.282215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.282215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.188162 (E_RNA) where: Base-Base interactions energy: -477.688 where: short stacking energy: -199.616 Base-Backbone interact. energy: -0.089 local terms energy: -199.410719 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -57.415 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: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -635.950791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.950791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.194782 (E_RNA) where: Base-Base interactions energy: -446.753 where: short stacking energy: -176.987 Base-Backbone interact. energy: -1.145 local terms energy: -188.296905 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -54.288 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -653.375795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.375795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.586225 (E_RNA) where: Base-Base interactions energy: -461.063 where: short stacking energy: -189.118 Base-Backbone interact. energy: -0.167 local terms energy: -192.356564 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -64.029 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -650.297596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.297596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.577197 (E_RNA) where: Base-Base interactions energy: -458.298 where: short stacking energy: -186.625 Base-Backbone interact. energy: -0.066 local terms energy: -192.213976 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -57.554 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -617.703438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.703438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.994516 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -180.075 Base-Backbone interact. energy: -0.083 local terms energy: -181.757517 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -36.375 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -60.808 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -599.823676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.823676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.340495 (E_RNA) where: Base-Base interactions energy: -415.808 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.978 local terms energy: -183.553998 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -55.080 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -538.010019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.010019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135847 (E_RNA) where: Base-Base interactions energy: -383.181 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.875 local terms energy: -155.079776 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -708.051674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.051674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.296020 (E_RNA) where: Base-Base interactions energy: -493.095 where: short stacking energy: -214.505 Base-Backbone interact. energy: -0.044 local terms energy: -215.157725 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -68.678 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: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -693.638508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.638508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.855467 (E_RNA) where: Base-Base interactions energy: -475.554 where: short stacking energy: -209.248 Base-Backbone interact. energy: 0.834 local terms energy: -219.135918 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -34.327 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -69.377 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -687.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.741635 (E_RNA) where: Base-Base interactions energy: -475.932 where: short stacking energy: -203.800 Base-Backbone interact. energy: -0.007 local terms energy: -211.803082 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -65.382 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -664.141203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.141203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.643522 (E_RNA) where: Base-Base interactions energy: -472.098 where: short stacking energy: -193.211 Base-Backbone interact. energy: -0.226 local terms energy: -192.319029 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -42.052 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -58.475 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: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -664.146190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.146190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.555080 (E_RNA) where: Base-Base interactions energy: -479.690 where: short stacking energy: -192.978 Base-Backbone interact. energy: -1.235 local terms energy: -183.630286 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -633.947042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.947042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.064429 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.398 local terms energy: -190.419420 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -49.689 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -598.073073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657162 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.196 local terms energy: -174.549775 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -50.549 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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -614.939526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.939526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.034033 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.368 local terms energy: -174.361146 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -535.007995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.007995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.863467 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.190 local terms energy: -151.610546 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -567.693853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.243213 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -159.993 Base-Backbone interact. energy: -1.172 local terms energy: -166.267114 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -46.445 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: 9 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -707.555528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.555528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.700310 (E_RNA) where: Base-Base interactions energy: -485.943 where: short stacking energy: -209.879 Base-Backbone interact. energy: 0.226 local terms energy: -221.983575 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -39.778 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -66.399 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: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -698.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.587892 (E_RNA) where: Base-Base interactions energy: -487.843 where: short stacking energy: -203.114 Base-Backbone interact. energy: 0.093 local terms energy: -211.838017 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -61.956 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -678.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.331385 (E_RNA) where: Base-Base interactions energy: -478.488 where: short stacking energy: -189.545 Base-Backbone interact. energy: -0.067 local terms energy: -199.776223 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -31.147 tors. eta vs tors. theta energy: -63.501 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -679.664459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.664459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.869090 (E_RNA) where: Base-Base interactions energy: -466.966 where: short stacking energy: -200.083 Base-Backbone interact. energy: -0.114 local terms energy: -212.789011 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -41.096 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -61.872 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: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -661.124875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.124875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.230829 (E_RNA) where: Base-Base interactions energy: -468.085 where: short stacking energy: -198.556 Base-Backbone interact. energy: -0.010 local terms energy: -193.135515 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -59.530 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: 119 Temperature: 1.150000 Total energy: -632.881497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.881497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.087016 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.112 local terms energy: -180.095974 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -52.510 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: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -598.715408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.345977 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.577 local terms energy: -174.752470 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -590.530994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.530994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.744485 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -169.735 Base-Backbone interact. energy: 0.114 local terms energy: -162.246611 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.845 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: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -556.893851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.212793 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.581 local terms energy: -165.323521 where: bonds (distance) C4'-P energy: -36.391 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.514 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: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -557.827770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.827770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.542087 (E_RNA) where: Base-Base interactions energy: -390.848 where: short stacking energy: -142.524 Base-Backbone interact. energy: 1.366 local terms energy: -169.060174 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -713.057248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.057248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.527247 (E_RNA) where: Base-Base interactions energy: -489.835 where: short stacking energy: -217.810 Base-Backbone interact. energy: 1.122 local terms energy: -224.814253 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -67.085 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -692.784660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.784660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.564320 (E_RNA) where: Base-Base interactions energy: -469.683 where: short stacking energy: -200.509 Base-Backbone interact. energy: -0.937 local terms energy: -222.944548 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -693.518969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.518969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.803575 (E_RNA) where: Base-Base interactions energy: -479.239 where: short stacking energy: -200.857 Base-Backbone interact. energy: -0.162 local terms energy: -214.402630 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -670.794150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.794150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.542842 (E_RNA) where: Base-Base interactions energy: -469.798 where: short stacking energy: -198.089 Base-Backbone interact. energy: -0.056 local terms energy: -201.688682 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -61.439 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: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -656.284024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.284024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.384194 (E_RNA) where: Base-Base interactions energy: -466.643 where: short stacking energy: -191.505 Base-Backbone interact. energy: -0.521 local terms energy: -189.220300 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -54.557 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -622.527711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.527711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.895306 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -186.852 Base-Backbone interact. energy: -1.456 local terms energy: -181.588012 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.066 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -607.856667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.582561 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -174.851 Base-Backbone interact. energy: -0.098 local terms energy: -173.041563 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -572.647813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.164942 (E_RNA) where: Base-Base interactions energy: -406.530 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.823 local terms energy: -165.811969 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -38.747 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -47.173 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -561.423316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.794559 (E_RNA) where: Base-Base interactions energy: -381.762 where: short stacking energy: -150.278 Base-Backbone interact. energy: -1.255 local terms energy: -178.777658 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -541.836070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.836070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.422587 (E_RNA) where: Base-Base interactions energy: -393.475 where: short stacking energy: -160.318 Base-Backbone interact. energy: -1.055 local terms energy: -147.893017 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -45.294 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: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -698.963368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.963368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.750045 (E_RNA) where: Base-Base interactions energy: -490.632 where: short stacking energy: -213.258 Base-Backbone interact. energy: 1.066 local terms energy: -210.184716 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -65.743 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: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -690.733096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.733096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.146746 (E_RNA) where: Base-Base interactions energy: -480.859 where: short stacking energy: -202.512 Base-Backbone interact. energy: -0.002 local terms energy: -210.285800 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -43.714 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -687.240092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.240092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.458633 (E_RNA) where: Base-Base interactions energy: -484.947 where: short stacking energy: -202.040 Base-Backbone interact. energy: 0.995 local terms energy: -203.506801 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -655.415279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.415279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.744230 (E_RNA) where: Base-Base interactions energy: -458.081 where: short stacking energy: -186.899 Base-Backbone interact. energy: 0.010 local terms energy: -197.674040 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -40.988 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -56.519 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -654.454204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.454204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.372013 (E_RNA) where: Base-Base interactions energy: -460.391 where: short stacking energy: -185.548 Base-Backbone interact. energy: -0.090 local terms energy: -194.890824 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -64.515 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: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -643.692246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.692246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.887284 (E_RNA) where: Base-Base interactions energy: -446.995 where: short stacking energy: -180.393 Base-Backbone interact. energy: -0.048 local terms energy: -196.844802 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -636.052307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.052307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.678729 (E_RNA) where: Base-Base interactions energy: -450.162 where: short stacking energy: -185.368 Base-Backbone interact. energy: -0.239 local terms energy: -186.277933 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -62.795 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -579.932287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.913870 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -153.577 Base-Backbone interact. energy: 0.509 local terms energy: -168.413283 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -37.793 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.202 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -574.386421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167492 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.196 local terms energy: -171.095007 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -48.291 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -550.339487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.339487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780016 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -153.682 Base-Backbone interact. energy: 0.354 local terms energy: -163.032129 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -43.801 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: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -705.637503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.637503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.726068 (E_RNA) where: Base-Base interactions energy: -491.530 where: short stacking energy: -212.003 Base-Backbone interact. energy: -0.002 local terms energy: -214.194086 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -69.583 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -691.350159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.350159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.607274 (E_RNA) where: Base-Base interactions energy: -479.641 where: short stacking energy: -210.631 Base-Backbone interact. energy: -1.774 local terms energy: -210.193229 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -65.984 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -681.621908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.621908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.734965 (E_RNA) where: Base-Base interactions energy: -471.937 where: short stacking energy: -185.817 Base-Backbone interact. energy: -0.348 local terms energy: -209.450600 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -65.485 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: 122 Temperature: 1.050000 Total energy: -652.491623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.491623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.783155 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -198.038 Base-Backbone interact. energy: -0.400 local terms energy: -190.416332 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -55.603 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -659.586065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.586065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.816893 (E_RNA) where: Base-Base interactions energy: -460.688 where: short stacking energy: -192.758 Base-Backbone interact. energy: -0.764 local terms energy: -198.365328 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -59.845 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -640.568655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.568655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.599502 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -179.415 Base-Backbone interact. energy: -0.065 local terms energy: -199.384925 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -57.723 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: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -610.424097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.424097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863871 (E_RNA) where: Base-Base interactions energy: -432.573 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.066 local terms energy: -178.224733 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.218 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: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -579.510330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819744 (E_RNA) where: Base-Base interactions energy: -410.224 where: short stacking energy: -160.132 Base-Backbone interact. energy: -1.239 local terms energy: -168.357566 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -44.539 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -599.359438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.818923 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -167.770 Base-Backbone interact. energy: 1.044 local terms energy: -172.977844 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -56.986 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -557.170474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.170474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683635 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -156.389 Base-Backbone interact. energy: 0.541 local terms energy: -165.551652 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -707.092014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.092014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.669948 (E_RNA) where: Base-Base interactions energy: -503.359 where: short stacking energy: -198.892 Base-Backbone interact. energy: -0.739 local terms energy: -203.571974 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -65.178 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: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -688.252231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.252231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.343273 (E_RNA) where: Base-Base interactions energy: -475.551 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.752 local terms energy: -213.039983 where: bonds (distance) C4'-P energy: -37.145 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -66.667 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -668.103152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.103152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.397597 (E_RNA) where: Base-Base interactions energy: -463.786 where: short stacking energy: -190.584 Base-Backbone interact. energy: -1.177 local terms energy: -203.435001 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -60.840 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -668.304232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.304232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.879384 (E_RNA) where: Base-Base interactions energy: -473.358 where: short stacking energy: -195.426 Base-Backbone interact. energy: -0.274 local terms energy: -195.246566 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -61.635 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: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -643.274213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.274213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.656389 (E_RNA) where: Base-Base interactions energy: -447.116 where: short stacking energy: -182.475 Base-Backbone interact. energy: -0.399 local terms energy: -196.141114 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -56.766 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: 123 Temperature: 1.150000 Total energy: -636.613957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.613957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.571606 (E_RNA) where: Base-Base interactions energy: -451.448 where: short stacking energy: -185.561 Base-Backbone interact. energy: -0.029 local terms energy: -186.094154 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -609.370437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.370437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704736 (E_RNA) where: Base-Base interactions energy: -433.085 where: short stacking energy: -179.378 Base-Backbone interact. energy: -0.405 local terms energy: -176.214871 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -600.732147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.732147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.891365 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -173.232 Base-Backbone interact. energy: -1.595 local terms energy: -177.995028 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -34.174 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -52.631 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -558.288311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.617001 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -156.008 Base-Backbone interact. energy: 0.135 local terms energy: -164.429567 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -576.267240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584788 (E_RNA) where: Base-Base interactions energy: -417.993 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.499 local terms energy: -158.093068 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.195 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: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -697.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.491840 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -200.166 Base-Backbone interact. energy: -0.185 local terms energy: -198.263493 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -57.784 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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -690.095966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.095966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.223408 (E_RNA) where: Base-Base interactions energy: -482.668 where: short stacking energy: -201.254 Base-Backbone interact. energy: -0.009 local terms energy: -207.546828 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -38.416 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -62.063 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: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -687.399383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.399383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.100402 (E_RNA) where: Base-Base interactions energy: -490.718 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.244 local terms energy: -198.138720 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -654.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.225824 (E_RNA) where: Base-Base interactions energy: -460.303 where: short stacking energy: -190.680 Base-Backbone interact. energy: -0.679 local terms energy: -194.244144 where: bonds (distance) C4'-P energy: -34.318 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -656.075547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.256877 (E_RNA) where: Base-Base interactions energy: -453.180 where: short stacking energy: -183.161 Base-Backbone interact. energy: -0.235 local terms energy: -202.841382 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -643.946982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.946982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.476597 (E_RNA) where: Base-Base interactions energy: -450.972 where: short stacking energy: -189.454 Base-Backbone interact. energy: -0.218 local terms energy: -193.286825 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -36.055 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -59.459 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -619.914404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.914404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.307592 (E_RNA) where: Base-Base interactions energy: -440.738 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.763 local terms energy: -178.806490 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -53.143 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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -625.856863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.856863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068290 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -185.393 Base-Backbone interact. energy: -0.067 local terms energy: -183.063571 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -56.947 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -562.412301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.412301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303295 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -164.841 Base-Backbone interact. energy: -1.376 local terms energy: -158.639161 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -534.947174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.512079 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.125 local terms energy: -148.083401 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -694.225973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.225973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.957172 (E_RNA) where: Base-Base interactions energy: -496.059 where: short stacking energy: -197.075 Base-Backbone interact. energy: -0.179 local terms energy: -198.719899 where: bonds (distance) C4'-P energy: -35.206 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -62.004 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -698.609505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.019340 (E_RNA) where: Base-Base interactions energy: -489.649 where: short stacking energy: -210.915 Base-Backbone interact. energy: -0.049 local terms energy: -209.320967 where: bonds (distance) C4'-P energy: -32.936 bonds (distance) P-C4' energy: -38.664 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -64.542 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: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -682.742164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.742164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.473158 (E_RNA) where: Base-Base interactions energy: -479.281 where: short stacking energy: -193.126 Base-Backbone interact. energy: -0.020 local terms energy: -204.172390 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -41.314 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -59.313 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -655.920304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.920304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.688081 (E_RNA) where: Base-Base interactions energy: -463.616 where: short stacking energy: -199.087 Base-Backbone interact. energy: 1.831 local terms energy: -194.902960 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -61.588 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -662.680400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.680400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.087192 (E_RNA) where: Base-Base interactions energy: -470.734 where: short stacking energy: -197.857 Base-Backbone interact. energy: -1.565 local terms energy: -190.787577 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -60.443 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: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -662.928651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.928651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.221845 (E_RNA) where: Base-Base interactions energy: -466.672 where: short stacking energy: -198.917 Base-Backbone interact. energy: -0.047 local terms energy: -196.503160 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -41.287 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -61.062 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -627.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.707541 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -178.139 Base-Backbone interact. energy: -0.375 local terms energy: -184.268361 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -589.015421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.689841 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.085 local terms energy: -171.137049 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -48.182 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: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -642.282068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.282068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.603858 (E_RNA) where: Base-Base interactions energy: -436.971 where: short stacking energy: -176.950 Base-Backbone interact. energy: -0.236 local terms energy: -205.396336 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -57.988 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -557.083782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.083782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594853 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.480 local terms energy: -159.629281 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -705.968373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.968373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.221899 (E_RNA) where: Base-Base interactions energy: -490.921 where: short stacking energy: -204.192 Base-Backbone interact. energy: -0.124 local terms energy: -215.177146 where: bonds (distance) C4'-P energy: -36.689 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -682.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.248158 (E_RNA) where: Base-Base interactions energy: -478.698 where: short stacking energy: -196.564 Base-Backbone interact. energy: -0.146 local terms energy: -204.403348 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -64.911 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -683.521169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.521169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.812319 (E_RNA) where: Base-Base interactions energy: -477.643 where: short stacking energy: -194.340 Base-Backbone interact. energy: -0.013 local terms energy: -206.156156 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -61.134 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: 126 Temperature: 1.050000 Total energy: -679.352657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.352657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.826370 (E_RNA) where: Base-Base interactions energy: -483.318 where: short stacking energy: -212.807 Base-Backbone interact. energy: -0.025 local terms energy: -196.482455 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -62.512 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -670.238191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.238191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.317995 (E_RNA) where: Base-Base interactions energy: -469.217 where: short stacking energy: -189.346 Base-Backbone interact. energy: -0.682 local terms energy: -201.418359 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -34.663 flat angles C4'-P-C4' energy: -41.954 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -58.500 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -648.714941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.714941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.033752 (E_RNA) where: Base-Base interactions energy: -462.166 where: short stacking energy: -194.669 Base-Backbone interact. energy: -0.006 local terms energy: -186.861638 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -39.896 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -60.236 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -632.216002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.216002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.674909 (E_RNA) where: Base-Base interactions energy: -445.751 where: short stacking energy: -184.370 Base-Backbone interact. energy: -0.433 local terms energy: -186.491024 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -575.967210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.967210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.584041 (E_RNA) where: Base-Base interactions energy: -414.639 where: short stacking energy: -164.857 Base-Backbone interact. energy: 2.365 local terms energy: -164.309842 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -620.043860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.043860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.727038 (E_RNA) where: Base-Base interactions energy: -455.602 where: short stacking energy: -190.440 Base-Backbone interact. energy: 0.073 local terms energy: -165.197842 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -58.600 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -555.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117586 (E_RNA) where: Base-Base interactions energy: -392.585 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.684 local terms energy: -162.849159 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -41.999 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: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -711.883275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.883275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.502880 (E_RNA) where: Base-Base interactions energy: -497.499 where: short stacking energy: -211.136 Base-Backbone interact. energy: -0.201 local terms energy: -214.802639 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -66.639 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -686.556799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.556799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.979667 (E_RNA) where: Base-Base interactions energy: -484.541 where: short stacking energy: -210.117 Base-Backbone interact. energy: -0.418 local terms energy: -202.020521 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -65.541 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: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -669.674958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.674958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.869545 (E_RNA) where: Base-Base interactions energy: -478.408 where: short stacking energy: -194.997 Base-Backbone interact. energy: -0.545 local terms energy: -190.916827 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -57.988 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: 127 Temperature: 1.050000 Total energy: -684.028738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.340898 (E_RNA) where: Base-Base interactions energy: -483.813 where: short stacking energy: -203.927 Base-Backbone interact. energy: -0.031 local terms energy: -200.496791 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -65.276 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -657.224587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.224587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.729358 (E_RNA) where: Base-Base interactions energy: -463.133 where: short stacking energy: -198.177 Base-Backbone interact. energy: 0.931 local terms energy: -196.526997 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -59.148 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -649.425466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.425466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.983465 (E_RNA) where: Base-Base interactions energy: -460.840 where: short stacking energy: -187.285 Base-Backbone interact. energy: -0.250 local terms energy: -188.893241 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -58.522 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -619.147837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.147837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.676021 (E_RNA) where: Base-Base interactions energy: -425.429 where: short stacking energy: -169.126 Base-Backbone interact. energy: -0.820 local terms energy: -193.426846 where: bonds (distance) C4'-P energy: -33.564 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -53.636 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: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -616.006855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.006855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.639465 (E_RNA) where: Base-Base interactions energy: -441.632 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.102 local terms energy: -174.905475 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -580.126023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.126023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.126210 (E_RNA) where: Base-Base interactions energy: -426.050 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.416 local terms energy: -154.660495 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -40.467 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.693 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: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -551.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162464 (E_RNA) where: Base-Base interactions energy: -390.634 where: short stacking energy: -153.838 Base-Backbone interact. energy: -0.947 local terms energy: -160.581584 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -43.132 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: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -706.350731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.350731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.810350 (E_RNA) where: Base-Base interactions energy: -495.476 where: short stacking energy: -205.681 Base-Backbone interact. energy: -0.211 local terms energy: -211.123239 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -34.815 tors. eta vs tors. theta energy: -61.493 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -700.561657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.561657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.703079 (E_RNA) where: Base-Base interactions energy: -490.525 where: short stacking energy: -197.928 Base-Backbone interact. energy: -0.472 local terms energy: -209.705606 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -64.559 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -692.053417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.053417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.283641 (E_RNA) where: Base-Base interactions energy: -487.445 where: short stacking energy: -207.369 Base-Backbone interact. energy: -1.372 local terms energy: -203.466656 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -41.560 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -662.240793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.240793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.371601 (E_RNA) where: Base-Base interactions energy: -464.766 where: short stacking energy: -199.652 Base-Backbone interact. energy: -0.203 local terms energy: -197.402979 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -59.226 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: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -672.385689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.385689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.671241 (E_RNA) where: Base-Base interactions energy: -496.984 where: short stacking energy: -198.142 Base-Backbone interact. energy: -0.116 local terms energy: -175.570906 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -61.299 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -644.159370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.775598 (E_RNA) where: Base-Base interactions energy: -465.318 where: short stacking energy: -189.075 Base-Backbone interact. energy: 0.761 local terms energy: -180.218842 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -631.211046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.211046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.439962 (E_RNA) where: Base-Base interactions energy: -456.283 where: short stacking energy: -183.712 Base-Backbone interact. energy: -0.179 local terms energy: -175.977834 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -49.974 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: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -620.227196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.227196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.328219 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -174.771 Base-Backbone interact. energy: -0.277 local terms energy: -182.556519 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -36.888 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -573.921092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.921092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276732 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.143 local terms energy: -176.502576 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -36.304 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -531.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607468 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.025 local terms energy: -158.422351 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -704.491779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.491779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.137082 (E_RNA) where: Base-Base interactions energy: -498.111 where: short stacking energy: -208.725 Base-Backbone interact. energy: -0.005 local terms energy: -208.021076 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -63.009 Dist. restrs. and SS energy: 1.645 (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: 129 Temperature: 0.950000 Total energy: -692.136101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.136101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.488334 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -198.108 Base-Backbone interact. energy: -0.023 local terms energy: -203.371960 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -64.170 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -692.384542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.384542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.643416 (E_RNA) where: Base-Base interactions energy: -485.759 where: short stacking energy: -207.083 Base-Backbone interact. energy: -1.100 local terms energy: -205.784730 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -63.410 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -651.027689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.027689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.301309 (E_RNA) where: Base-Base interactions energy: -459.066 where: short stacking energy: -197.894 Base-Backbone interact. energy: -1.813 local terms energy: -190.422328 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -34.938 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -65.066 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -648.223846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.223846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.368099 (E_RNA) where: Base-Base interactions energy: -455.414 where: short stacking energy: -204.431 Base-Backbone interact. energy: 0.228 local terms energy: -193.182621 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -61.383 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -645.041772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.041772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.719120 (E_RNA) where: Base-Base interactions energy: -461.314 where: short stacking energy: -188.576 Base-Backbone interact. energy: 0.237 local terms energy: -184.641758 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -54.047 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -643.581188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.581188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.816494 (E_RNA) where: Base-Base interactions energy: -448.205 where: short stacking energy: -189.841 Base-Backbone interact. energy: -0.580 local terms energy: -196.031309 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -55.530 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -621.010939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.010939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.219975 (E_RNA) where: Base-Base interactions energy: -445.374 where: short stacking energy: -177.931 Base-Backbone interact. energy: -0.268 local terms energy: -175.578166 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -52.955 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -565.324023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726513 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.100 local terms energy: -160.745388 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -533.942066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.942066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.273318 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -142.329 Base-Backbone interact. energy: -0.838 local terms energy: -153.217220 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -704.945000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.945000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.972989 (E_RNA) where: Base-Base interactions energy: -486.883 where: short stacking energy: -210.686 Base-Backbone interact. energy: -0.230 local terms energy: -218.859854 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -64.229 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: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -693.975508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.975508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.379124 (E_RNA) where: Base-Base interactions energy: -480.917 where: short stacking energy: -206.426 Base-Backbone interact. energy: -0.008 local terms energy: -213.454192 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -65.391 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -662.495592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.495592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.550508 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -197.170 Base-Backbone interact. energy: -0.957 local terms energy: -192.970368 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -33.482 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -56.980 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -705.609378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.609378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.962321 (E_RNA) where: Base-Base interactions energy: -494.372 where: short stacking energy: -210.513 Base-Backbone interact. energy: -0.056 local terms energy: -211.534271 where: bonds (distance) C4'-P energy: -34.045 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -46.965 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -65.834 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -649.036666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.310940 (E_RNA) where: Base-Base interactions energy: -449.418 where: short stacking energy: -198.399 Base-Backbone interact. energy: -0.028 local terms energy: -199.865309 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -649.459506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.754946 (E_RNA) where: Base-Base interactions energy: -449.831 where: short stacking energy: -189.875 Base-Backbone interact. energy: -0.066 local terms energy: -199.858481 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -62.233 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -651.399603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.399603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.132558 (E_RNA) where: Base-Base interactions energy: -452.252 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.051 local terms energy: -199.829454 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -63.648 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -609.537052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.048687 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -183.127 Base-Backbone interact. energy: 1.348 local terms energy: -170.485876 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.146 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: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -554.399321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.399321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766393 (E_RNA) where: Base-Base interactions energy: -402.328 where: short stacking energy: -173.358 Base-Backbone interact. energy: -0.529 local terms energy: -151.908716 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -44.300 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: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -540.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.309772 (E_RNA) where: Base-Base interactions energy: -379.262 where: short stacking energy: -141.396 Base-Backbone interact. energy: -1.377 local terms energy: -160.670686 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -719.663758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.663758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.704645 (E_RNA) where: Base-Base interactions energy: -500.177 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.019 local terms energy: -219.508287 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -705.609503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.609503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.876242 (E_RNA) where: Base-Base interactions energy: -490.439 where: short stacking energy: -214.532 Base-Backbone interact. energy: -0.030 local terms energy: -215.407648 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -672.299879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.299879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.742956 (E_RNA) where: Base-Base interactions energy: -468.682 where: short stacking energy: -196.018 Base-Backbone interact. energy: -0.003 local terms energy: -204.057477 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -37.336 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -62.153 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -681.625948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.625948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.028076 (E_RNA) where: Base-Base interactions energy: -482.340 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.138 local terms energy: -199.550011 where: bonds (distance) C4'-P energy: -37.452 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -61.729 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: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -663.557351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.557351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.266413 (E_RNA) where: Base-Base interactions energy: -469.011 where: short stacking energy: -202.471 Base-Backbone interact. energy: -0.014 local terms energy: -195.241024 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -61.097 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: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -640.684268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.684268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.831475 (E_RNA) where: Base-Base interactions energy: -469.846 where: short stacking energy: -196.289 Base-Backbone interact. energy: -0.031 local terms energy: -170.954133 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -654.144679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.144679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.344834 (E_RNA) where: Base-Base interactions energy: -461.716 where: short stacking energy: -187.465 Base-Backbone interact. energy: -0.670 local terms energy: -191.959109 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -599.229141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.597638 (E_RNA) where: Base-Base interactions energy: -425.987 where: short stacking energy: -167.864 Base-Backbone interact. energy: 0.794 local terms energy: -174.404735 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -52.093 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: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -547.703879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.703879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.951615 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -154.811 Base-Backbone interact. energy: 1.150 local terms energy: -149.653465 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -544.901993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363898 (E_RNA) where: Base-Base interactions energy: -403.672 where: short stacking energy: -147.633 Base-Backbone interact. energy: 0.374 local terms energy: -142.066475 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -45.606 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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -701.436518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.436518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.227004 (E_RNA) where: Base-Base interactions energy: -494.273 where: short stacking energy: -196.595 Base-Backbone interact. energy: -0.371 local terms energy: -207.583208 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -62.716 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: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -690.713141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.713141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.098625 (E_RNA) where: Base-Base interactions energy: -480.328 where: short stacking energy: -190.232 Base-Backbone interact. energy: -0.740 local terms energy: -211.030778 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -58.554 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -681.347502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.347502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.698184 (E_RNA) where: Base-Base interactions energy: -485.593 where: short stacking energy: -198.771 Base-Backbone interact. energy: 0.062 local terms energy: -196.166518 where: bonds (distance) C4'-P energy: -36.854 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -58.915 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: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -666.008767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.008767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.593412 (E_RNA) where: Base-Base interactions energy: -467.864 where: short stacking energy: -188.262 Base-Backbone interact. energy: -0.093 local terms energy: -198.636277 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -37.728 flat angles C4'-P-C4' energy: -38.337 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -661.533959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.533959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.635255 (E_RNA) where: Base-Base interactions energy: -462.272 where: short stacking energy: -191.159 Base-Backbone interact. energy: -1.028 local terms energy: -198.335410 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -63.429 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -649.348562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.348562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.697387 (E_RNA) where: Base-Base interactions energy: -457.779 where: short stacking energy: -189.986 Base-Backbone interact. energy: -0.360 local terms energy: -191.557839 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -59.845 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -642.527673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.527673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.686563 (E_RNA) where: Base-Base interactions energy: -461.181 where: short stacking energy: -181.108 Base-Backbone interact. energy: -1.283 local terms energy: -180.222815 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -56.593 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -626.859095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.859095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.349996 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -179.348 Base-Backbone interact. energy: 0.121 local terms energy: -187.541956 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -57.400 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: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -546.306020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.306020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.007209 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.632 local terms energy: -161.958255 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -45.533 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -575.703659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941819 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.605 local terms energy: -176.165079 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -36.948 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -698.000221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.000221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.405995 (E_RNA) where: Base-Base interactions energy: -498.338 where: short stacking energy: -209.502 Base-Backbone interact. energy: -0.017 local terms energy: -200.051060 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -64.040 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: 133 Temperature: 0.950000 Total energy: -696.937442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.937442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.237916 (E_RNA) where: Base-Base interactions energy: -497.725 where: short stacking energy: -200.356 Base-Backbone interact. energy: -0.321 local terms energy: -199.191595 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -676.082091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.082091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.537410 (E_RNA) where: Base-Base interactions energy: -480.864 where: short stacking energy: -192.834 Base-Backbone interact. energy: -0.167 local terms energy: -195.506420 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -58.725 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -670.032679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.032679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.601498 (E_RNA) where: Base-Base interactions energy: -474.281 where: short stacking energy: -205.371 Base-Backbone interact. energy: -0.062 local terms energy: -196.258981 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -64.596 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -642.074345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.074345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.482594 (E_RNA) where: Base-Base interactions energy: -462.036 where: short stacking energy: -187.984 Base-Backbone interact. energy: -0.352 local terms energy: -180.094450 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -56.223 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -635.793508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.793508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.401343 (E_RNA) where: Base-Base interactions energy: -453.042 where: short stacking energy: -173.933 Base-Backbone interact. energy: -0.648 local terms energy: -182.712250 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -54.756 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -609.003327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.408038 (E_RNA) where: Base-Base interactions energy: -428.956 where: short stacking energy: -182.223 Base-Backbone interact. energy: -0.315 local terms energy: -180.137012 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -54.704 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: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -633.902101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.902101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.384682 (E_RNA) where: Base-Base interactions energy: -455.181 where: short stacking energy: -195.384 Base-Backbone interact. energy: -0.678 local terms energy: -178.526359 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -551.434169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.434169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726805 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -150.423 Base-Backbone interact. energy: -0.539 local terms energy: -147.892788 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -41.282 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: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -560.370559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.370559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949111 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.293 local terms energy: -165.501314 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -38.548 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.615 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: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -714.705061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.705061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.308141 (E_RNA) where: Base-Base interactions energy: -497.818 where: short stacking energy: -207.403 Base-Backbone interact. energy: -0.371 local terms energy: -217.119541 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -46.524 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -64.138 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: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -697.803019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.803019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.333428 (E_RNA) where: Base-Base interactions energy: -491.327 where: short stacking energy: -212.764 Base-Backbone interact. energy: -0.280 local terms energy: -206.726051 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -67.225 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -667.255038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.255038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.513205 (E_RNA) where: Base-Base interactions energy: -467.502 where: short stacking energy: -191.704 Base-Backbone interact. energy: 0.328 local terms energy: -200.339364 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -57.211 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -660.486065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.486065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.913365 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -185.824 Base-Backbone interact. energy: -0.612 local terms energy: -191.498693 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -57.419 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: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -653.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.257220 (E_RNA) where: Base-Base interactions energy: -452.795 where: short stacking energy: -189.589 Base-Backbone interact. energy: -2.090 local terms energy: -199.372272 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -632.885608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.885608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.755308 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -180.869 Base-Backbone interact. energy: -0.211 local terms energy: -185.485387 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -52.842 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: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -620.900386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.900386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.865644 (E_RNA) where: Base-Base interactions energy: -433.991 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.452 local terms energy: -187.422099 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -626.086764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.086764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.653942 (E_RNA) where: Base-Base interactions energy: -444.089 where: short stacking energy: -191.914 Base-Backbone interact. energy: 0.220 local terms energy: -182.784932 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -56.689 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -601.581078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.581741 (E_RNA) where: Base-Base interactions energy: -429.185 where: short stacking energy: -170.805 Base-Backbone interact. energy: -0.346 local terms energy: -173.050843 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -59.055 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -543.371726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.371726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878517 (E_RNA) where: Base-Base interactions energy: -382.975 where: short stacking energy: -145.893 Base-Backbone interact. energy: 0.095 local terms energy: -160.998670 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -40.217 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -707.017501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.017501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.314350 (E_RNA) where: Base-Base interactions energy: -494.389 where: short stacking energy: -202.302 Base-Backbone interact. energy: -0.123 local terms energy: -212.802154 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -36.395 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -63.294 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -691.636426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.636426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.460352 (E_RNA) where: Base-Base interactions energy: -491.379 where: short stacking energy: -202.533 Base-Backbone interact. energy: 0.326 local terms energy: -202.407740 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -675.105107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.105107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.254426 (E_RNA) where: Base-Base interactions energy: -476.922 where: short stacking energy: -193.790 Base-Backbone interact. energy: -0.008 local terms energy: -198.325292 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -41.315 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -62.460 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -664.933281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.933281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.676820 (E_RNA) where: Base-Base interactions energy: -459.129 where: short stacking energy: -197.578 Base-Backbone interact. energy: -2.032 local terms energy: -204.515982 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -655.077842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.141138 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -183.883 Base-Backbone interact. energy: -0.030 local terms energy: -203.046808 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -63.453 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -625.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.250080 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -179.981 Base-Backbone interact. energy: -0.436 local terms energy: -186.181396 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.161 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -634.873001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.873001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.348677 (E_RNA) where: Base-Base interactions energy: -461.325 where: short stacking energy: -184.006 Base-Backbone interact. energy: -0.018 local terms energy: -174.005280 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -60.010 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: 135 Temperature: 1.250000 Total energy: -620.406193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.406193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.586428 (E_RNA) where: Base-Base interactions energy: -448.406 where: short stacking energy: -184.478 Base-Backbone interact. energy: 1.153 local terms energy: -173.333371 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -58.548 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: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -606.382786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.638645 (E_RNA) where: Base-Base interactions energy: -435.558 where: short stacking energy: -178.784 Base-Backbone interact. energy: -0.538 local terms energy: -170.543019 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -56.423 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -536.553528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.553528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199129 (E_RNA) where: Base-Base interactions energy: -381.560 where: short stacking energy: -147.218 Base-Backbone interact. energy: 3.513 local terms energy: -159.151734 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -38.818 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: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -710.724056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.724056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.864995 (E_RNA) where: Base-Base interactions energy: -490.939 where: short stacking energy: -200.299 Base-Backbone interact. energy: -0.173 local terms energy: -219.753151 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -63.658 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -681.660762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.660762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.055496 (E_RNA) where: Base-Base interactions energy: -478.414 where: short stacking energy: -192.429 Base-Backbone interact. energy: -0.411 local terms energy: -203.230373 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -675.914657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.914657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.105769 (E_RNA) where: Base-Base interactions energy: -458.624 where: short stacking energy: -186.868 Base-Backbone interact. energy: -0.017 local terms energy: -217.464480 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -58.894 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: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -670.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.579497 (E_RNA) where: Base-Base interactions energy: -475.444 where: short stacking energy: -196.856 Base-Backbone interact. energy: -0.340 local terms energy: -195.795708 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -62.290 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: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -652.259198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.259198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.217883 (E_RNA) where: Base-Base interactions energy: -454.339 where: short stacking energy: -183.636 Base-Backbone interact. energy: -0.052 local terms energy: -198.827171 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -29.543 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -634.877754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.877754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.844375 (E_RNA) where: Base-Base interactions energy: -454.458 where: short stacking energy: -183.315 Base-Backbone interact. energy: -0.318 local terms energy: -181.068670 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -57.473 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -646.750452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.750452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.052079 (E_RNA) where: Base-Base interactions energy: -458.268 where: short stacking energy: -188.509 Base-Backbone interact. energy: -0.419 local terms energy: -188.365518 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -58.323 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -599.164390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.063546 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.037 local terms energy: -182.120795 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -36.902 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -49.401 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -612.727423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.727423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.055210 (E_RNA) where: Base-Base interactions energy: -443.422 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.718 local terms energy: -168.915219 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -46.900 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: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -541.327968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.327968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672867 (E_RNA) where: Base-Base interactions energy: -377.018 where: short stacking energy: -148.866 Base-Backbone interact. energy: -1.112 local terms energy: -163.543070 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -38.454 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: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -709.945638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.945638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108705 (E_RNA) where: Base-Base interactions energy: -488.668 where: short stacking energy: -206.648 Base-Backbone interact. energy: -0.373 local terms energy: -221.067708 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -70.120 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -698.086992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.086992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.637942 (E_RNA) where: Base-Base interactions energy: -495.391 where: short stacking energy: -199.800 Base-Backbone interact. energy: -0.180 local terms energy: -203.066598 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -59.660 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -676.480804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.480804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.676020 (E_RNA) where: Base-Base interactions energy: -481.997 where: short stacking energy: -208.183 Base-Backbone interact. energy: 0.357 local terms energy: -195.035717 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -64.290 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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -671.352249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.352249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.582863 (E_RNA) where: Base-Base interactions energy: -477.724 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.198 local terms energy: -193.660590 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -60.416 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: 137 Temperature: 1.100000 Total energy: -634.427766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.427766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.567456 (E_RNA) where: Base-Base interactions energy: -452.104 where: short stacking energy: -175.761 Base-Backbone interact. energy: -0.044 local terms energy: -182.419294 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -56.762 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -661.452802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.452802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.137096 (E_RNA) where: Base-Base interactions energy: -480.420 where: short stacking energy: -189.575 Base-Backbone interact. energy: -0.172 local terms energy: -181.545261 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -58.179 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -614.764963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.764963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.191038 (E_RNA) where: Base-Base interactions energy: -451.202 where: short stacking energy: -186.548 Base-Backbone interact. energy: 0.919 local terms energy: -164.908598 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -56.838 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -622.701397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.701397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.579584 (E_RNA) where: Base-Base interactions energy: -449.265 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.221 local terms energy: -174.093034 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -53.475 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: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -591.100402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.100402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.269931 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -161.896 Base-Backbone interact. energy: 1.739 local terms energy: -175.403547 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -546.095616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.095616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.576843 (E_RNA) where: Base-Base interactions energy: -383.854 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.418 local terms energy: -162.305157 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -704.376990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.376990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.572531 (E_RNA) where: Base-Base interactions energy: -508.215 where: short stacking energy: -200.671 Base-Backbone interact. energy: -0.334 local terms energy: -196.023328 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -35.592 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -57.094 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: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -695.940239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.940239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.063551 (E_RNA) where: Base-Base interactions energy: -499.852 where: short stacking energy: -198.664 Base-Backbone interact. energy: -0.060 local terms energy: -196.151586 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -61.446 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: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -687.089383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.089383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.199539 (E_RNA) where: Base-Base interactions energy: -475.250 where: short stacking energy: -195.034 Base-Backbone interact. energy: 1.451 local terms energy: -214.401199 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -676.591725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.591725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.094163 (E_RNA) where: Base-Base interactions energy: -463.060 where: short stacking energy: -189.974 Base-Backbone interact. energy: -0.007 local terms energy: -214.027210 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -60.910 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: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -659.092391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.092391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.288481 (E_RNA) where: Base-Base interactions energy: -473.565 where: short stacking energy: -192.656 Base-Backbone interact. energy: -0.031 local terms energy: -185.692756 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -612.153270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.153270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.681041 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -180.535 Base-Backbone interact. energy: -0.109 local terms energy: -169.839777 where: bonds (distance) C4'-P energy: -29.657 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -618.453062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.453062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.879632 (E_RNA) where: Base-Base interactions energy: -447.931 where: short stacking energy: -186.162 Base-Backbone interact. energy: -1.051 local terms energy: -169.898098 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -37.322 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -55.814 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: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -627.931231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.931231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.318435 (E_RNA) where: Base-Base interactions energy: -444.005 where: short stacking energy: -193.060 Base-Backbone interact. energy: -0.051 local terms energy: -184.262816 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -62.647 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -559.832542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.832542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.116089 (E_RNA) where: Base-Base interactions energy: -388.307 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.196 local terms energy: -171.613055 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -45.301 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: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -554.703835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.703835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.166636 (E_RNA) where: Base-Base interactions energy: -397.910 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.179 local terms energy: -157.076997 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -715.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.717361 (E_RNA) where: Base-Base interactions energy: -503.352 where: short stacking energy: -204.010 Base-Backbone interact. energy: -0.298 local terms energy: -212.067281 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -64.767 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -691.967101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.967101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.396052 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -202.011 Base-Backbone interact. energy: -0.052 local terms energy: -201.842242 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -37.886 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -682.318953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.318953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.602281 (E_RNA) where: Base-Base interactions energy: -495.529 where: short stacking energy: -201.232 Base-Backbone interact. energy: -0.025 local terms energy: -188.047554 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -35.659 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -667.267955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.267955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.130099 (E_RNA) where: Base-Base interactions energy: -465.522 where: short stacking energy: -194.710 Base-Backbone interact. energy: -0.368 local terms energy: -202.240426 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -62.059 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -668.633903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.633903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.951185 (E_RNA) where: Base-Base interactions energy: -478.956 where: short stacking energy: -200.125 Base-Backbone interact. energy: -0.094 local terms energy: -189.901498 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -60.429 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: 139 Temperature: 1.150000 Total energy: -633.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.612626 (E_RNA) where: Base-Base interactions energy: -449.905 where: short stacking energy: -184.451 Base-Backbone interact. energy: 0.246 local terms energy: -184.953784 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -55.597 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: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -616.884540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.884540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.523679 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.010 local terms energy: -179.149538 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -55.148 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -591.049779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.049779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764279 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -158.900 Base-Backbone interact. energy: 1.452 local terms energy: -171.651594 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -52.988 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -563.064523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.558913 (E_RNA) where: Base-Base interactions energy: -397.220 where: short stacking energy: -155.745 Base-Backbone interact. energy: 2.817 local terms energy: -169.155662 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -575.330533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737695 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.387 local terms energy: -158.133247 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -46.276 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -717.021335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.021335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.253232 (E_RNA) where: Base-Base interactions energy: -493.878 where: short stacking energy: -207.690 Base-Backbone interact. energy: -0.005 local terms energy: -223.370417 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -41.573 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -67.209 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -701.842002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.842002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.362524 (E_RNA) where: Base-Base interactions energy: -492.790 where: short stacking energy: -207.431 Base-Backbone interact. energy: -0.153 local terms energy: -209.419168 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -64.748 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -682.354058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.354058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.481548 (E_RNA) where: Base-Base interactions energy: -474.433 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.147 local terms energy: -207.901432 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -64.617 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -699.803671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.803671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.065605 (E_RNA) where: Base-Base interactions energy: -489.846 where: short stacking energy: -215.180 Base-Backbone interact. energy: -0.649 local terms energy: -209.570627 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -59.966 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -671.641769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.641769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.137195 (E_RNA) where: Base-Base interactions energy: -471.119 where: short stacking energy: -196.598 Base-Backbone interact. energy: 1.587 local terms energy: -202.605170 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -60.394 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -627.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.141793 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -180.615 Base-Backbone interact. energy: -0.050 local terms energy: -193.020943 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -644.703856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.703856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.869670 (E_RNA) where: Base-Base interactions energy: -470.571 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.097 local terms energy: -174.201872 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -63.446 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -612.349691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.349691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.394666 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -178.502 Base-Backbone interact. energy: 0.072 local terms energy: -171.292776 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -596.752418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.752548 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -171.152 Base-Backbone interact. energy: -0.209 local terms energy: -158.752535 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -54.983 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -560.202107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.966997 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.517 local terms energy: -168.063939 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -41.075 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -711.077847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.077847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.302667 (E_RNA) where: Base-Base interactions energy: -487.546 where: short stacking energy: -208.381 Base-Backbone interact. energy: -0.003 local terms energy: -223.753047 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -699.595531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.595531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.713834 (E_RNA) where: Base-Base interactions energy: -483.644 where: short stacking energy: -198.182 Base-Backbone interact. energy: -0.005 local terms energy: -216.064881 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -66.516 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -693.573229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.573229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.830256 (E_RNA) where: Base-Base interactions energy: -488.021 where: short stacking energy: -195.473 Base-Backbone interact. energy: 0.816 local terms energy: -206.625454 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -62.793 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: 141 Temperature: 1.050000 Total energy: -682.765481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.765481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.062747 (E_RNA) where: Base-Base interactions energy: -487.477 where: short stacking energy: -222.814 Base-Backbone interact. energy: -0.256 local terms energy: -195.329934 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -666.134438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.134438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.711288 (E_RNA) where: Base-Base interactions energy: -473.051 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.009 local terms energy: -193.651284 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -59.422 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -631.574678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.574678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.546735 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -185.296 Base-Backbone interact. energy: -0.359 local terms energy: -185.936704 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -53.252 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -634.585213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.585213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.077102 (E_RNA) where: Base-Base interactions energy: -452.033 where: short stacking energy: -193.502 Base-Backbone interact. energy: 0.205 local terms energy: -183.249013 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -57.660 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -611.987503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.987503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351408 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -180.628 Base-Backbone interact. energy: -0.077 local terms energy: -175.557983 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -57.529 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: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -607.278335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.278335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.933748 (E_RNA) where: Base-Base interactions energy: -454.331 where: short stacking energy: -188.089 Base-Backbone interact. energy: 5.811 local terms energy: -159.413927 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.910 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: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -549.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684357 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -151.298 Base-Backbone interact. energy: 0.316 local terms energy: -159.837054 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -36.475 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -710.837593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.837593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.316681 (E_RNA) where: Base-Base interactions energy: -496.028 where: short stacking energy: -208.040 Base-Backbone interact. energy: -0.090 local terms energy: -215.198696 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -67.348 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: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -706.074251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.074251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.846835 (E_RNA) where: Base-Base interactions energy: -487.651 where: short stacking energy: -215.289 Base-Backbone interact. energy: -0.013 local terms energy: -219.183107 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -69.952 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -672.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.083801 (E_RNA) where: Base-Base interactions energy: -467.478 where: short stacking energy: -192.133 Base-Backbone interact. energy: 0.388 local terms energy: -206.993323 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -676.438653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.438653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.603711 (E_RNA) where: Base-Base interactions energy: -472.561 where: short stacking energy: -196.466 Base-Backbone interact. energy: -0.076 local terms energy: -203.966178 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -63.627 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -659.141846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.141846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.343278 (E_RNA) where: Base-Base interactions energy: -464.876 where: short stacking energy: -198.921 Base-Backbone interact. energy: 0.222 local terms energy: -194.689967 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -62.995 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -642.919768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.919768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.606679 (E_RNA) where: Base-Base interactions energy: -453.424 where: short stacking energy: -184.903 Base-Backbone interact. energy: -0.003 local terms energy: -190.179587 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -57.553 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: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -621.348133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.348133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.957570 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -167.905 Base-Backbone interact. energy: -0.153 local terms energy: -187.527731 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.277 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: 142 Temperature: 1.250000 Total energy: -609.100730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647050 (E_RNA) where: Base-Base interactions energy: -433.084 where: short stacking energy: -181.341 Base-Backbone interact. energy: -0.030 local terms energy: -177.533047 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -55.227 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -602.329729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.329729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.469990 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -181.287 Base-Backbone interact. energy: -1.753 local terms energy: -176.099428 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -57.508 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -545.416269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.236477 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -146.752 Base-Backbone interact. energy: 0.490 local terms energy: -149.778398 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.750 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: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -711.925342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.925342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.088695 (E_RNA) where: Base-Base interactions energy: -501.774 where: short stacking energy: -213.867 Base-Backbone interact. energy: 1.038 local terms energy: -211.351844 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -62.591 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: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -695.143147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.143147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.422301 (E_RNA) where: Base-Base interactions energy: -495.290 where: short stacking energy: -201.177 Base-Backbone interact. energy: -0.020 local terms energy: -200.112714 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -60.140 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -684.967616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.967616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.348657 (E_RNA) where: Base-Base interactions energy: -473.585 where: short stacking energy: -195.349 Base-Backbone interact. energy: -2.919 local terms energy: -208.844577 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -62.373 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: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -676.290932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.290932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.910372 (E_RNA) where: Base-Base interactions energy: -480.805 where: short stacking energy: -200.638 Base-Backbone interact. energy: 0.381 local terms energy: -196.486664 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -59.783 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -671.109904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.109904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.588899 (E_RNA) where: Base-Base interactions energy: -459.653 where: short stacking energy: -199.166 Base-Backbone interact. energy: -0.016 local terms energy: -211.919732 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -653.416989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.416989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.419395 (E_RNA) where: Base-Base interactions energy: -456.381 where: short stacking energy: -196.422 Base-Backbone interact. energy: -0.292 local terms energy: -197.746107 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -35.581 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -62.098 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: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -604.424555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.424555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651995 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -170.506 Base-Backbone interact. energy: 0.055 local terms energy: -186.487744 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -57.645 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -607.596965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.596965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.680225 (E_RNA) where: Base-Base interactions energy: -432.148 where: short stacking energy: -170.701 Base-Backbone interact. energy: -1.948 local terms energy: -173.584301 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -54.566 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -585.214289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.214289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759853 (E_RNA) where: Base-Base interactions energy: -410.396 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.077 local terms energy: -175.286625 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -43.350 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -53.442 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: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -577.164803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.164803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068957 (E_RNA) where: Base-Base interactions energy: -413.485 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.658 local terms energy: -163.925670 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -41.300 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -707.347808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.347808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.900412 (E_RNA) where: Base-Base interactions energy: -486.846 where: short stacking energy: -215.898 Base-Backbone interact. energy: -0.008 local terms energy: -221.045889 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -65.753 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -694.166204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.166204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.310743 (E_RNA) where: Base-Base interactions energy: -493.123 where: short stacking energy: -209.866 Base-Backbone interact. energy: -0.267 local terms energy: -200.921141 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -62.610 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -677.935679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.935679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.171942 (E_RNA) where: Base-Base interactions energy: -482.814 where: short stacking energy: -186.822 Base-Backbone interact. energy: -0.101 local terms energy: -195.257131 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -57.371 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: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -674.664065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.664065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.829094 (E_RNA) where: Base-Base interactions energy: -478.667 where: short stacking energy: -195.332 Base-Backbone interact. energy: -0.212 local terms energy: -195.950371 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -60.620 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -658.717794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.717794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.465573 (E_RNA) where: Base-Base interactions energy: -454.674 where: short stacking energy: -189.375 Base-Backbone interact. energy: -0.950 local terms energy: -203.841214 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -63.769 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: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -653.885707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.885707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.239296 (E_RNA) where: Base-Base interactions energy: -454.633 where: short stacking energy: -193.032 Base-Backbone interact. energy: -0.313 local terms energy: -199.293675 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -39.388 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -53.663 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -618.854710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.854710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.367468 (E_RNA) where: Base-Base interactions energy: -442.096 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.257 local terms energy: -177.014769 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -51.476 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: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -577.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661576 (E_RNA) where: Base-Base interactions energy: -403.608 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.532 local terms energy: -173.521620 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.370 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -594.816048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.129856 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.643 local terms energy: -167.365908 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -53.913 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: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -594.473185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.473185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.764030 (E_RNA) where: Base-Base interactions energy: -421.752 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.349 local terms energy: -172.662264 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.395 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -704.598177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.598177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.783814 (E_RNA) where: Base-Base interactions energy: -488.441 where: short stacking energy: -203.222 Base-Backbone interact. energy: 0.388 local terms energy: -217.730785 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -39.797 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -65.460 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: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -696.652289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.652289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.282874 (E_RNA) where: Base-Base interactions energy: -493.328 where: short stacking energy: -211.278 Base-Backbone interact. energy: -0.004 local terms energy: -203.950394 where: bonds (distance) C4'-P energy: -39.428 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -671.122113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.122113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.549364 (E_RNA) where: Base-Base interactions energy: -457.255 where: short stacking energy: -179.827 Base-Backbone interact. energy: -0.270 local terms energy: -214.024156 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -61.049 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: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -676.358189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.358189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.936688 (E_RNA) where: Base-Base interactions energy: -476.918 where: short stacking energy: -199.362 Base-Backbone interact. energy: 0.961 local terms energy: -200.979896 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -61.848 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -647.283457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.283457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.619412 (E_RNA) where: Base-Base interactions energy: -462.835 where: short stacking energy: -195.567 Base-Backbone interact. energy: -0.328 local terms energy: -184.456757 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -37.442 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -63.642 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -630.430556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.430556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.849774 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -185.361 Base-Backbone interact. energy: 0.021 local terms energy: -190.312143 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -56.290 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: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -644.086240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.086240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.327562 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -184.796 Base-Backbone interact. energy: -0.425 local terms energy: -193.533635 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -61.264 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: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -609.589529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.589529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969785 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.202 local terms energy: -190.917811 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -47.919 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -530.164468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234658 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.065 local terms energy: -146.515931 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -573.856437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.268687 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.026 local terms energy: -157.280533 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -54.221 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: 146 Temperature: 0.900000 Total energy: -710.161813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.161813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.590322 (E_RNA) where: Base-Base interactions energy: -495.594 where: short stacking energy: -217.971 Base-Backbone interact. energy: -0.093 local terms energy: -214.903472 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -67.721 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: 146 Temperature: 0.950000 Total energy: -703.071094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.071094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.109430 (E_RNA) where: Base-Base interactions energy: -495.498 where: short stacking energy: -210.436 Base-Backbone interact. energy: -0.004 local terms energy: -208.606717 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -68.835 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: 146 Temperature: 1.000000 Total energy: -686.033855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.033855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.435458 (E_RNA) where: Base-Base interactions energy: -471.220 where: short stacking energy: -201.739 Base-Backbone interact. energy: -0.074 local terms energy: -215.141895 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -644.980297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.980297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.520507 (E_RNA) where: Base-Base interactions energy: -455.273 where: short stacking energy: -188.228 Base-Backbone interact. energy: -0.372 local terms energy: -189.875532 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -644.080073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.080073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.549152 (E_RNA) where: Base-Base interactions energy: -453.793 where: short stacking energy: -190.813 Base-Backbone interact. energy: -0.178 local terms energy: -190.577692 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -34.497 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -635.669526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.669526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.960237 (E_RNA) where: Base-Base interactions energy: -455.908 where: short stacking energy: -189.079 Base-Backbone interact. energy: -0.061 local terms energy: -179.990752 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -55.264 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -629.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.206178 (E_RNA) where: Base-Base interactions energy: -452.055 where: short stacking energy: -183.860 Base-Backbone interact. energy: -0.195 local terms energy: -177.956246 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -582.302134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763244 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -175.345 Base-Backbone interact. energy: 0.608 local terms energy: -172.074758 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.170 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: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -532.693414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124010 (E_RNA) where: Base-Base interactions energy: -379.020 where: short stacking energy: -144.285 Base-Backbone interact. energy: 3.327 local terms energy: -157.431301 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -39.956 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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -539.115395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700988 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -145.921 Base-Backbone interact. energy: -0.286 local terms energy: -158.125685 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -717.490811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.490811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.442723 (E_RNA) where: Base-Base interactions energy: -498.062 where: short stacking energy: -209.746 Base-Backbone interact. energy: -0.033 local terms energy: -220.347081 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -66.907 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: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -700.617937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.321118 (E_RNA) where: Base-Base interactions energy: -496.746 where: short stacking energy: -204.771 Base-Backbone interact. energy: -0.361 local terms energy: -204.213303 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -65.277 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -672.533712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.533712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.756232 (E_RNA) where: Base-Base interactions energy: -474.564 where: short stacking energy: -198.090 Base-Backbone interact. energy: 1.957 local terms energy: -200.148520 where: bonds (distance) C4'-P energy: -35.214 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -61.752 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -658.117676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.117676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.611167 (E_RNA) where: Base-Base interactions energy: -477.552 where: short stacking energy: -192.834 Base-Backbone interact. energy: 1.687 local terms energy: -182.746578 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -55.785 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: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -638.330689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.330689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.566679 (E_RNA) where: Base-Base interactions energy: -447.392 where: short stacking energy: -180.270 Base-Backbone interact. energy: -0.061 local terms energy: -191.113300 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -637.625116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.625116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.925677 (E_RNA) where: Base-Base interactions energy: -458.768 where: short stacking energy: -183.092 Base-Backbone interact. energy: -1.233 local terms energy: -177.925376 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -628.425607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.425607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.529583 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -180.111 Base-Backbone interact. energy: -0.125 local terms energy: -178.295255 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -51.271 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: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -602.905536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.905536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.065419 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.345 local terms energy: -174.057834 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.850 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: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -515.520318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.520318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.826230 (E_RNA) where: Base-Base interactions energy: -349.980 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.461 local terms energy: -166.384529 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -28.939 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -535.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986531 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -152.267 Base-Backbone interact. energy: -0.500 local terms energy: -161.431910 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -47.686 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: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -715.669561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.669561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.982160 (E_RNA) where: Base-Base interactions energy: -502.569 where: short stacking energy: -213.828 Base-Backbone interact. energy: -0.008 local terms energy: -214.405540 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -66.511 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -702.850754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.850754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.894295 (E_RNA) where: Base-Base interactions energy: -483.784 where: short stacking energy: -200.373 Base-Backbone interact. energy: 0.992 local terms energy: -220.102233 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -689.471988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.471988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.572623 (E_RNA) where: Base-Base interactions energy: -484.552 where: short stacking energy: -194.186 Base-Backbone interact. energy: 0.450 local terms energy: -205.471118 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -58.582 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -639.005684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.274589 (E_RNA) where: Base-Base interactions energy: -452.113 where: short stacking energy: -185.173 Base-Backbone interact. energy: -0.305 local terms energy: -186.856353 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -662.141745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.141745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.739960 (E_RNA) where: Base-Base interactions energy: -459.637 where: short stacking energy: -199.346 Base-Backbone interact. energy: -0.477 local terms energy: -202.625702 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -61.678 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: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -644.560290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.560290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.220324 (E_RNA) where: Base-Base interactions energy: -447.607 where: short stacking energy: -188.700 Base-Backbone interact. energy: -0.002 local terms energy: -197.611285 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -67.255 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -624.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.463503 (E_RNA) where: Base-Base interactions energy: -442.067 where: short stacking energy: -189.936 Base-Backbone interact. energy: -0.060 local terms energy: -183.336594 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -36.824 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -51.125 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -594.334813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.334813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329648 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.332 local terms energy: -180.794172 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -52.797 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -563.834478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.834478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228184 (E_RNA) where: Base-Base interactions energy: -397.156 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.629 local terms energy: -166.442657 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -507.600463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.492523 (E_RNA) where: Base-Base interactions energy: -368.203 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.473 local terms energy: -139.816703 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.763 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: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -717.555108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.555108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.940731 (E_RNA) where: Base-Base interactions energy: -503.730 where: short stacking energy: -212.147 Base-Backbone interact. energy: -0.532 local terms energy: -213.678737 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -39.517 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -62.523 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -696.091512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.091512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.553577 (E_RNA) where: Base-Base interactions energy: -489.442 where: short stacking energy: -211.036 Base-Backbone interact. energy: 0.305 local terms energy: -207.416460 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -64.973 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -684.792139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.792139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.019672 (E_RNA) where: Base-Base interactions energy: -463.321 where: short stacking energy: -198.019 Base-Backbone interact. energy: -0.187 local terms energy: -221.512214 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -63.300 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: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -673.504538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.504538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.970887 (E_RNA) where: Base-Base interactions energy: -464.499 where: short stacking energy: -199.581 Base-Backbone interact. energy: -1.200 local terms energy: -208.272289 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -35.901 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -663.632430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.632430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.143978 (E_RNA) where: Base-Base interactions energy: -460.839 where: short stacking energy: -193.399 Base-Backbone interact. energy: -0.240 local terms energy: -203.064923 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -644.369200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.369200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.416266 (E_RNA) where: Base-Base interactions energy: -452.818 where: short stacking energy: -185.498 Base-Backbone interact. energy: -0.169 local terms energy: -192.428862 where: bonds (distance) C4'-P energy: -32.990 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -53.645 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -629.360096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.360096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.062041 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -174.829 Base-Backbone interact. energy: -0.173 local terms energy: -196.709097 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -56.951 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: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -587.775675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.775675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996646 (E_RNA) where: Base-Base interactions energy: -407.089 where: short stacking energy: -158.393 Base-Backbone interact. energy: -0.046 local terms energy: -180.861802 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -28.929 tors. eta vs tors. theta energy: -47.749 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -555.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.487189 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -150.819 Base-Backbone interact. energy: -0.170 local terms energy: -159.585084 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.125 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -522.653871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.653871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.985104 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.464 local terms energy: -140.289839 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -36.004 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -710.099349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.099349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.573795 (E_RNA) where: Base-Base interactions energy: -485.779 where: short stacking energy: -212.227 Base-Backbone interact. energy: 0.408 local terms energy: -225.203228 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -31.021 tors. eta vs tors. theta energy: -68.402 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: 150 Temperature: 0.950000 Total energy: -694.579827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.579827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.954518 (E_RNA) where: Base-Base interactions energy: -497.130 where: short stacking energy: -208.318 Base-Backbone interact. energy: -0.027 local terms energy: -197.797489 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -59.734 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -683.327990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.327990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.176745 (E_RNA) where: Base-Base interactions energy: -494.313 where: short stacking energy: -207.008 Base-Backbone interact. energy: -0.477 local terms energy: -190.386413 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -59.548 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -669.223306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.223306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.985879 (E_RNA) where: Base-Base interactions energy: -468.100 where: short stacking energy: -206.662 Base-Backbone interact. energy: -0.088 local terms energy: -201.798000 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -60.576 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: 5, replica: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -658.334268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.334268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.001432 (E_RNA) where: Base-Base interactions energy: -465.531 where: short stacking energy: -198.222 Base-Backbone interact. energy: -0.043 local terms energy: -193.427726 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -63.239 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -644.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.883250 (E_RNA) where: Base-Base interactions energy: -456.362 where: short stacking energy: -189.522 Base-Backbone interact. energy: -0.131 local terms energy: -189.390562 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -609.482298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.482298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836118 (E_RNA) where: Base-Base interactions energy: -432.462 where: short stacking energy: -172.431 Base-Backbone interact. energy: 0.826 local terms energy: -178.200355 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -565.536126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.536126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135435 (E_RNA) where: Base-Base interactions energy: -398.206 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.111 local terms energy: -167.818551 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -562.887767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840983 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -162.336 Base-Backbone interact. energy: 1.653 local terms energy: -157.538141 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -44.857 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: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -586.373730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.373730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605321 (E_RNA) where: Base-Base interactions energy: -422.524 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.450 local terms energy: -164.631684 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -56.913 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -709.586482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.586482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.262481 (E_RNA) where: Base-Base interactions energy: -504.082 where: short stacking energy: -208.689 Base-Backbone interact. energy: -0.047 local terms energy: -206.133101 where: bonds (distance) C4'-P energy: -41.479 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -693.442098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.442098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.535150 (E_RNA) where: Base-Base interactions energy: -489.343 where: short stacking energy: -213.233 Base-Backbone interact. energy: -0.010 local terms energy: -204.182059 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -40.570 flat angles P-C4'-P energy: -29.006 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -698.085915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.085915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.217776 (E_RNA) where: Base-Base interactions energy: -492.021 where: short stacking energy: -211.491 Base-Backbone interact. energy: -0.009 local terms energy: -206.187849 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -34.297 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -64.969 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: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -664.121626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.121626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.193573 (E_RNA) where: Base-Base interactions energy: -453.628 where: short stacking energy: -189.631 Base-Backbone interact. energy: -0.798 local terms energy: -209.767544 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -662.170081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.170081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.360964 (E_RNA) where: Base-Base interactions energy: -469.819 where: short stacking energy: -191.278 Base-Backbone interact. energy: -0.001 local terms energy: -193.541113 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -56.415 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -642.694035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.694035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.794868 (E_RNA) where: Base-Base interactions energy: -453.525 where: short stacking energy: -183.340 Base-Backbone interact. energy: -0.079 local terms energy: -190.191148 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -56.113 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -637.490937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.490937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.438450 (E_RNA) where: Base-Base interactions energy: -459.033 where: short stacking energy: -192.390 Base-Backbone interact. energy: -0.072 local terms energy: -179.333080 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -57.218 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: 151 Temperature: 1.250000 Total energy: -564.831852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.831852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.371206 (E_RNA) where: Base-Base interactions energy: -388.541 where: short stacking energy: -158.267 Base-Backbone interact. energy: -1.080 local terms energy: -178.750506 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 3.539 (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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -547.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934610 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.560 local terms energy: -162.617609 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -547.976334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.976334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450165 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -152.010 Base-Backbone interact. energy: 0.632 local terms energy: -152.836439 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -38.100 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -707.844232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.844232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.842381 (E_RNA) where: Base-Base interactions energy: -498.962 where: short stacking energy: -198.094 Base-Backbone interact. energy: -0.024 local terms energy: -210.856242 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -63.231 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -688.693031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.693031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.214734 (E_RNA) where: Base-Base interactions energy: -489.738 where: short stacking energy: -215.050 Base-Backbone interact. energy: -1.996 local terms energy: -197.481210 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -40.126 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -61.036 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -667.289091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.289091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.762608 (E_RNA) where: Base-Base interactions energy: -455.197 where: short stacking energy: -189.597 Base-Backbone interact. energy: -0.369 local terms energy: -212.196702 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -61.976 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -673.704149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.704149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.913827 (E_RNA) where: Base-Base interactions energy: -466.089 where: short stacking energy: -207.392 Base-Backbone interact. energy: -0.119 local terms energy: -207.705654 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -65.702 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: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -679.910527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.910527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.535061 (E_RNA) where: Base-Base interactions energy: -476.889 where: short stacking energy: -191.732 Base-Backbone interact. energy: -0.014 local terms energy: -203.631293 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -63.332 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: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -657.812243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.812243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.056385 (E_RNA) where: Base-Base interactions energy: -454.842 where: short stacking energy: -203.706 Base-Backbone interact. energy: -0.009 local terms energy: -203.205746 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -37.813 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -624.144243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.294195 (E_RNA) where: Base-Base interactions energy: -435.608 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.108 local terms energy: -188.578521 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -567.920711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.920711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.426971 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.662 local terms energy: -162.872458 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -49.103 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: 152 Temperature: 1.300000 Total energy: -567.418164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.503593 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.110 local terms energy: -167.355911 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -47.214 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -562.887816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896906 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -146.925 Base-Backbone interact. energy: -0.541 local terms energy: -168.106687 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -45.385 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: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -714.516429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.516429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.214602 (E_RNA) where: Base-Base interactions energy: -503.797 where: short stacking energy: -209.188 Base-Backbone interact. energy: -2.703 local terms energy: -208.714663 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -64.954 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: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -695.629256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.629256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.719101 (E_RNA) where: Base-Base interactions energy: -485.633 where: short stacking energy: -213.340 Base-Backbone interact. energy: -0.016 local terms energy: -210.070616 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -66.349 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: 153 Temperature: 1.000000 Total energy: -674.232969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.232969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.789295 (E_RNA) where: Base-Base interactions energy: -470.771 where: short stacking energy: -202.270 Base-Backbone interact. energy: -0.182 local terms energy: -203.836245 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -32.317 tors. eta vs tors. theta energy: -62.650 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -667.580009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.580009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.789200 (E_RNA) where: Base-Base interactions energy: -463.581 where: short stacking energy: -185.831 Base-Backbone interact. energy: -0.101 local terms energy: -204.107881 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -66.187 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -666.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.798938 (E_RNA) where: Base-Base interactions energy: -486.479 where: short stacking energy: -198.822 Base-Backbone interact. energy: -0.069 local terms energy: -180.251433 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -638.750099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.750099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.984928 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -178.188 Base-Backbone interact. energy: -0.066 local terms energy: -203.827822 where: bonds (distance) C4'-P energy: -35.750 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -61.065 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -626.021583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.021583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.623484 (E_RNA) where: Base-Base interactions energy: -458.943 where: short stacking energy: -184.292 Base-Backbone interact. energy: -0.132 local terms energy: -167.549323 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -52.174 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -613.634315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.634315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.913357 (E_RNA) where: Base-Base interactions energy: -440.611 where: short stacking energy: -167.209 Base-Backbone interact. energy: 2.085 local terms energy: -175.387439 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -57.991 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: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -554.994830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.538559 (E_RNA) where: Base-Base interactions energy: -388.115 where: short stacking energy: -148.952 Base-Backbone interact. energy: 0.962 local terms energy: -168.385754 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -591.940503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.940503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.424731 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.221 local terms energy: -180.280792 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -705.116921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.116921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.404890 (E_RNA) where: Base-Base interactions energy: -496.342 where: short stacking energy: -201.459 Base-Backbone interact. energy: -0.020 local terms energy: -209.042660 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -61.439 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: 154 Temperature: 0.950000 Total energy: -692.622774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.622774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.927479 (E_RNA) where: Base-Base interactions energy: -488.363 where: short stacking energy: -209.820 Base-Backbone interact. energy: 0.164 local terms energy: -204.728237 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -63.027 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: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -683.230930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.230930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.504080 (E_RNA) where: Base-Base interactions energy: -466.121 where: short stacking energy: -197.932 Base-Backbone interact. energy: -0.362 local terms energy: -217.021267 where: bonds (distance) C4'-P energy: -41.248 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -44.925 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -65.197 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -666.527719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.527719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.705898 (E_RNA) where: Base-Base interactions energy: -473.637 where: short stacking energy: -211.160 Base-Backbone interact. energy: -0.130 local terms energy: -192.939323 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -27.951 tors. eta vs tors. theta energy: -62.646 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: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -656.782595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.782595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.790813 (E_RNA) where: Base-Base interactions energy: -472.231 where: short stacking energy: -203.171 Base-Backbone interact. energy: -0.053 local terms energy: -184.507008 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -35.633 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -655.706715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.706715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.253975 (E_RNA) where: Base-Base interactions energy: -470.376 where: short stacking energy: -196.732 Base-Backbone interact. energy: -0.171 local terms energy: -185.707347 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -61.462 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -627.232596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.232596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.100608 (E_RNA) where: Base-Base interactions energy: -438.396 where: short stacking energy: -170.234 Base-Backbone interact. energy: 0.315 local terms energy: -190.019709 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -51.842 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -625.537320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.537320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.414443 (E_RNA) where: Base-Base interactions energy: -454.463 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.168 local terms energy: -171.783990 where: bonds (distance) C4'-P energy: -31.951 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -56.228 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -594.658584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.658584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.213289 (E_RNA) where: Base-Base interactions energy: -434.077 where: short stacking energy: -175.029 Base-Backbone interact. energy: -0.226 local terms energy: -160.909827 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -549.410305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.410305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.260624 (E_RNA) where: Base-Base interactions energy: -403.279 where: short stacking energy: -150.901 Base-Backbone interact. energy: 2.188 local terms energy: -149.169443 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -702.212024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.212024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.425082 (E_RNA) where: Base-Base interactions energy: -490.500 where: short stacking energy: -201.384 Base-Backbone interact. energy: 1.177 local terms energy: -213.102183 where: bonds (distance) C4'-P energy: -36.241 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -62.743 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -681.011142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.011142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.177927 (E_RNA) where: Base-Base interactions energy: -466.581 where: short stacking energy: -202.378 Base-Backbone interact. energy: -0.426 local terms energy: -214.170869 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -61.097 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -680.217108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.217108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.472567 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -207.095 Base-Backbone interact. energy: -0.099 local terms energy: -203.039372 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -67.181 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -654.840134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.840134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.358920 (E_RNA) where: Base-Base interactions energy: -464.231 where: short stacking energy: -190.154 Base-Backbone interact. energy: -0.017 local terms energy: -191.111388 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -62.012 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -639.288861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.288861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.855214 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -179.253 Base-Backbone interact. energy: -0.405 local terms energy: -195.727054 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -53.276 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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -641.820934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.820934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.056132 (E_RNA) where: Base-Base interactions energy: -448.669 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.251 local terms energy: -193.136437 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -626.256101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.256101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.699022 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -186.570 Base-Backbone interact. energy: -0.097 local terms energy: -188.533341 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -63.242 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: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -599.766164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.952453 (E_RNA) where: Base-Base interactions energy: -437.604 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.425 local terms energy: -161.922928 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -58.402 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: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -598.413856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.737103 (E_RNA) where: Base-Base interactions energy: -433.755 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.510 local terms energy: -165.472927 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -531.449450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.449450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.993744 (E_RNA) where: Base-Base interactions energy: -383.732 where: short stacking energy: -140.715 Base-Backbone interact. energy: 0.146 local terms energy: -148.407393 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -703.570896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.570896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.655248 (E_RNA) where: Base-Base interactions energy: -488.182 where: short stacking energy: -209.701 Base-Backbone interact. energy: 0.285 local terms energy: -215.758251 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -63.819 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -683.941691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.941691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.789503 (E_RNA) where: Base-Base interactions energy: -471.798 where: short stacking energy: -195.109 Base-Backbone interact. energy: -0.019 local terms energy: -212.972163 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -61.998 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -682.856007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.856007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.130712 (E_RNA) where: Base-Base interactions energy: -481.013 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.210 local terms energy: -201.907674 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -39.409 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -676.749639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.749639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.895875 (E_RNA) where: Base-Base interactions energy: -470.308 where: short stacking energy: -195.671 Base-Backbone interact. energy: -0.199 local terms energy: -206.388570 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -63.895 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -646.402002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.402002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.733598 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -183.908 Base-Backbone interact. energy: 0.141 local terms energy: -197.243088 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -637.159070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.159070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.644503 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.953 local terms energy: -187.248896 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -55.995 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -626.012244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.012244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.478629 (E_RNA) where: Base-Base interactions energy: -439.543 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.154 local terms energy: -186.781617 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -45.833 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -621.662669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.662669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.051309 (E_RNA) where: Base-Base interactions energy: -442.801 where: short stacking energy: -185.356 Base-Backbone interact. energy: -0.444 local terms energy: -178.806334 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -50.216 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -586.348870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.348870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.160301 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.299 local terms energy: -162.038225 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -48.224 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: 156 Temperature: 1.350000 Total energy: -566.224142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.727514 (E_RNA) where: Base-Base interactions energy: -412.907 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.110 local terms energy: -153.711216 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -43.036 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: 157 Temperature: 0.900000 Total energy: -710.601123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.601123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.685801 (E_RNA) where: Base-Base interactions energy: -495.656 where: short stacking energy: -207.508 Base-Backbone interact. energy: -0.483 local terms energy: -214.547188 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -65.600 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -695.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.082287 (E_RNA) where: Base-Base interactions energy: -478.392 where: short stacking energy: -206.439 Base-Backbone interact. energy: -0.451 local terms energy: -217.239963 where: bonds (distance) C4'-P energy: -35.956 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -46.210 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -680.848751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.848751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.901926 (E_RNA) where: Base-Base interactions energy: -477.736 where: short stacking energy: -200.030 Base-Backbone interact. energy: -0.105 local terms energy: -204.060630 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -684.522401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.522401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.826092 (E_RNA) where: Base-Base interactions energy: -478.934 where: short stacking energy: -190.663 Base-Backbone interact. energy: -0.168 local terms energy: -205.723682 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -661.568172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.568172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.149628 (E_RNA) where: Base-Base interactions energy: -463.419 where: short stacking energy: -189.105 Base-Backbone interact. energy: -0.012 local terms energy: -198.718885 where: bonds (distance) C4'-P energy: -39.229 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -56.543 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -640.366800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.366800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.187052 (E_RNA) where: Base-Base interactions energy: -460.658 where: short stacking energy: -184.390 Base-Backbone interact. energy: -0.341 local terms energy: -180.188266 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -57.764 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: 157 Temperature: 1.200000 Total energy: -616.273945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.273945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.514781 (E_RNA) where: Base-Base interactions energy: -446.058 where: short stacking energy: -177.911 Base-Backbone interact. energy: -0.230 local terms energy: -170.226567 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -40.022 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -60.144 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: 8 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -611.651858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.651858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.700175 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -168.644 Base-Backbone interact. energy: 0.912 local terms energy: -179.871462 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -618.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.207966 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.156 local terms energy: -173.513192 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -34.354 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -54.479 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: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -598.935201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.935201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.870359 (E_RNA) where: Base-Base interactions energy: -414.749 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.063 local terms energy: -185.058293 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -36.509 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -55.592 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -705.044730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.044730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.642750 (E_RNA) where: Base-Base interactions energy: -491.421 where: short stacking energy: -206.547 Base-Backbone interact. energy: -0.857 local terms energy: -213.365002 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -39.907 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -65.032 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -698.669605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.669605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.831758 (E_RNA) where: Base-Base interactions energy: -477.575 where: short stacking energy: -195.424 Base-Backbone interact. energy: 0.385 local terms energy: -221.641370 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -64.626 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -679.165718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.165718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.469848 (E_RNA) where: Base-Base interactions energy: -479.543 where: short stacking energy: -203.409 Base-Backbone interact. energy: -0.106 local terms energy: -199.820514 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -62.102 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: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -684.107428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.107428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.591979 (E_RNA) where: Base-Base interactions energy: -487.388 where: short stacking energy: -206.373 Base-Backbone interact. energy: -0.001 local terms energy: -197.203568 where: bonds (distance) C4'-P energy: -32.827 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -67.147 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -662.873655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.873655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.365258 (E_RNA) where: Base-Base interactions energy: -468.338 where: short stacking energy: -192.852 Base-Backbone interact. energy: -0.203 local terms energy: -194.825028 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -36.734 flat angles C4'-P-C4' energy: -37.821 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -625.489468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.489468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.279045 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -178.206 Base-Backbone interact. energy: -0.490 local terms energy: -186.178585 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -53.312 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: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -602.468560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121031 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -170.047 Base-Backbone interact. energy: 0.435 local terms energy: -169.206055 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.706 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: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -614.428363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.428363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.785402 (E_RNA) where: Base-Base interactions energy: -444.895 where: short stacking energy: -183.850 Base-Backbone interact. energy: 1.877 local terms energy: -171.767414 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -52.738 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: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -580.096662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.096662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.781238 (E_RNA) where: Base-Base interactions energy: -407.345 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.064 local terms energy: -173.372327 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -54.312 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: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -599.117391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.117391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742091 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -177.455 Base-Backbone interact. energy: 0.495 local terms energy: -172.138767 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -55.257 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -690.892545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.892545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.172428 (E_RNA) where: Base-Base interactions energy: -486.113 where: short stacking energy: -209.754 Base-Backbone interact. energy: -0.178 local terms energy: -204.881738 where: bonds (distance) C4'-P energy: -33.410 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -40.495 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -61.340 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -698.216551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.216551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.975593 (E_RNA) where: Base-Base interactions energy: -484.023 where: short stacking energy: -205.800 Base-Backbone interact. energy: -0.011 local terms energy: -214.941346 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -66.872 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: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -684.294693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.294693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.495000 (E_RNA) where: Base-Base interactions energy: -476.099 where: short stacking energy: -210.943 Base-Backbone interact. energy: -0.007 local terms energy: -208.388510 where: bonds (distance) C4'-P energy: -32.235 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -667.584779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.584779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.186012 (E_RNA) where: Base-Base interactions energy: -472.182 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.246 local terms energy: -195.758514 where: bonds (distance) C4'-P energy: -35.331 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -59.521 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -656.961687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.961687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.773432 (E_RNA) where: Base-Base interactions energy: -469.681 where: short stacking energy: -202.096 Base-Backbone interact. energy: -0.059 local terms energy: -188.033241 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -642.434515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.434515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.813479 (E_RNA) where: Base-Base interactions energy: -449.311 where: short stacking energy: -192.535 Base-Backbone interact. energy: -0.161 local terms energy: -193.341077 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -63.171 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: 7, replica: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -618.821716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.821716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.988368 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -174.857 Base-Backbone interact. energy: -0.183 local terms energy: -178.346045 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -55.033 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: 159 Temperature: 1.250000 Total energy: -622.098970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.098970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.957103 (E_RNA) where: Base-Base interactions energy: -440.816 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.317 local terms energy: -181.824287 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -54.144 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: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -587.987805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.987805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584605 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.087 local terms energy: -175.626136 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -55.833 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: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -588.500696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.975584 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -154.556 Base-Backbone interact. energy: 0.224 local terms energy: -180.614154 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -53.529 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: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -711.917349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.917349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.522902 (E_RNA) where: Base-Base interactions energy: -495.511 where: short stacking energy: -218.351 Base-Backbone interact. energy: -0.007 local terms energy: -217.004926 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -66.470 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: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -687.153913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.153913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.250201 (E_RNA) where: Base-Base interactions energy: -484.769 where: short stacking energy: -201.061 Base-Backbone interact. energy: -0.076 local terms energy: -202.404873 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -694.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.987182 (E_RNA) where: Base-Base interactions energy: -475.605 where: short stacking energy: -212.672 Base-Backbone interact. energy: 1.056 local terms energy: -220.437658 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -64.064 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -668.316096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.316096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.444253 (E_RNA) where: Base-Base interactions energy: -472.448 where: short stacking energy: -196.065 Base-Backbone interact. energy: -0.207 local terms energy: -195.789365 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -66.144 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -644.952818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.952818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.451936 (E_RNA) where: Base-Base interactions energy: -453.400 where: short stacking energy: -186.285 Base-Backbone interact. energy: -0.006 local terms energy: -192.045961 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -52.860 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: 160 Temperature: 1.150000 Total energy: -640.573104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.573104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.777272 (E_RNA) where: Base-Base interactions energy: -455.828 where: short stacking energy: -193.555 Base-Backbone interact. energy: -0.138 local terms energy: -184.810552 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -629.566186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.217249 (E_RNA) where: Base-Base interactions energy: -432.675 where: short stacking energy: -185.902 Base-Backbone interact. energy: -0.016 local terms energy: -197.527023 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -29.407 tors. eta vs tors. theta energy: -57.760 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -579.598413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.598413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.949624 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.881 local terms energy: -180.495465 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -576.944527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.944527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.256624 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -163.752 Base-Backbone interact. energy: -1.384 local terms energy: -164.003317 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -553.160852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.160852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232235 (E_RNA) where: Base-Base interactions energy: -384.914 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.033 local terms energy: -169.285705 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.712 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: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -714.033142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.033142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.261148 (E_RNA) where: Base-Base interactions energy: -497.195 where: short stacking energy: -202.597 Base-Backbone interact. energy: -0.291 local terms energy: -216.775737 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -33.583 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -691.102396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.102396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.304774 (E_RNA) where: Base-Base interactions energy: -493.968 where: short stacking energy: -205.767 Base-Backbone interact. energy: -0.043 local terms energy: -197.293386 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -59.463 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: 161 Temperature: 1.000000 Total energy: -694.641831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.641831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.948655 (E_RNA) where: Base-Base interactions energy: -480.967 where: short stacking energy: -208.387 Base-Backbone interact. energy: 1.155 local terms energy: -215.137057 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -64.225 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -670.727762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.727762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.433382 (E_RNA) where: Base-Base interactions energy: -473.659 where: short stacking energy: -194.084 Base-Backbone interact. energy: -0.195 local terms energy: -197.578881 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -61.944 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -648.274834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.274834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.542702 (E_RNA) where: Base-Base interactions energy: -458.011 where: short stacking energy: -201.644 Base-Backbone interact. energy: -0.349 local terms energy: -190.183335 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -56.213 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -638.805081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.805081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.020191 (E_RNA) where: Base-Base interactions energy: -458.052 where: short stacking energy: -196.789 Base-Backbone interact. energy: -0.052 local terms energy: -180.915976 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -61.663 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -640.739929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.739929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.223839 (E_RNA) where: Base-Base interactions energy: -453.117 where: short stacking energy: -186.602 Base-Backbone interact. energy: -0.161 local terms energy: -187.946322 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -37.065 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -61.719 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: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -575.487422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.487422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.957047 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -166.230 Base-Backbone interact. energy: 0.322 local terms energy: -167.633527 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -558.514301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.514301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990669 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -155.486 Base-Backbone interact. energy: 0.837 local terms energy: -154.330567 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -573.925305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.925305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.216860 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.397 local terms energy: -168.538002 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -43.224 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -707.053860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.053860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.416930 (E_RNA) where: Base-Base interactions energy: -491.200 where: short stacking energy: -222.590 Base-Backbone interact. energy: -0.004 local terms energy: -216.212998 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -69.267 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: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -690.152448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.152448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.213007 (E_RNA) where: Base-Base interactions energy: -480.671 where: short stacking energy: -192.719 Base-Backbone interact. energy: -0.627 local terms energy: -208.915633 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -40.892 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -59.126 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: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -689.603586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.603586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.448484 (E_RNA) where: Base-Base interactions energy: -484.217 where: short stacking energy: -210.415 Base-Backbone interact. energy: -0.429 local terms energy: -205.802736 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -63.814 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: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -673.822667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.822667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.065992 (E_RNA) where: Base-Base interactions energy: -462.494 where: short stacking energy: -200.062 Base-Backbone interact. energy: -0.172 local terms energy: -211.400495 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -64.870 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -654.667589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.667589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.963311 (E_RNA) where: Base-Base interactions energy: -454.815 where: short stacking energy: -189.149 Base-Backbone interact. energy: -0.222 local terms energy: -199.926276 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -43.014 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -55.138 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: 162 Temperature: 1.150000 Total energy: -645.754545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.754545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.538217 (E_RNA) where: Base-Base interactions energy: -463.152 where: short stacking energy: -176.577 Base-Backbone interact. energy: 1.262 local terms energy: -184.649032 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -57.428 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: 162 Temperature: 1.200000 Total energy: -641.366955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.366955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.754533 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -186.239 Base-Backbone interact. energy: 1.850 local terms energy: -193.586099 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -604.896930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.896930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494471 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.297 local terms energy: -173.145781 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -575.111780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.932016 (E_RNA) where: Base-Base interactions energy: -401.933 where: short stacking energy: -153.735 Base-Backbone interact. energy: -0.395 local terms energy: -173.604333 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -44.735 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: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -567.867038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.867038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015187 (E_RNA) where: Base-Base interactions energy: -397.679 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.651 local terms energy: -170.685067 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -704.719810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.719810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.148953 (E_RNA) where: Base-Base interactions energy: -487.686 where: short stacking energy: -211.729 Base-Backbone interact. energy: -0.838 local terms energy: -216.625253 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -65.522 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: 163 Temperature: 0.950000 Total energy: -694.633553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.633553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.835973 (E_RNA) where: Base-Base interactions energy: -491.091 where: short stacking energy: -203.970 Base-Backbone interact. energy: 1.280 local terms energy: -205.025446 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -62.259 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -668.888926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.888926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.121944 (E_RNA) where: Base-Base interactions energy: -468.126 where: short stacking energy: -197.319 Base-Backbone interact. energy: -0.352 local terms energy: -200.643698 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -56.395 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: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -668.651335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.651335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.614238 (E_RNA) where: Base-Base interactions energy: -467.322 where: short stacking energy: -201.306 Base-Backbone interact. energy: -0.022 local terms energy: -202.270109 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -63.447 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -654.588815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.588815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.001599 (E_RNA) where: Base-Base interactions energy: -457.441 where: short stacking energy: -198.301 Base-Backbone interact. energy: -0.140 local terms energy: -198.420978 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -57.570 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -649.450363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.450363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.944941 (E_RNA) where: Base-Base interactions energy: -456.700 where: short stacking energy: -175.785 Base-Backbone interact. energy: -0.365 local terms energy: -192.880353 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -40.592 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -55.363 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -642.345617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.345617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.628406 (E_RNA) where: Base-Base interactions energy: -451.434 where: short stacking energy: -193.107 Base-Backbone interact. energy: -1.339 local terms energy: -189.855977 where: bonds (distance) C4'-P energy: -33.150 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -56.659 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: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -608.860826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.860826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.241639 (E_RNA) where: Base-Base interactions energy: -443.846 where: short stacking energy: -178.775 Base-Backbone interact. energy: 0.878 local terms energy: -166.274063 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -37.601 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -55.528 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -586.914925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.914925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069138 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.558 local terms energy: -164.175362 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -46.000 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -564.277815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.571099 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -158.264 Base-Backbone interact. energy: -0.263 local terms energy: -155.169153 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -36.889 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -37.834 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -713.761102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.761102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.152260 (E_RNA) where: Base-Base interactions energy: -491.845 where: short stacking energy: -209.492 Base-Backbone interact. energy: -0.004 local terms energy: -222.302841 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -695.543229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.543229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.698981 (E_RNA) where: Base-Base interactions energy: -484.802 where: short stacking energy: -205.797 Base-Backbone interact. energy: -0.069 local terms energy: -210.828180 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -63.512 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: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -685.138414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.138414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.499382 (E_RNA) where: Base-Base interactions energy: -479.678 where: short stacking energy: -194.609 Base-Backbone interact. energy: -0.973 local terms energy: -204.848245 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -62.625 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -664.609715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.609715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.162302 (E_RNA) where: Base-Base interactions energy: -471.189 where: short stacking energy: -210.918 Base-Backbone interact. energy: -0.108 local terms energy: -193.865919 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -60.341 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: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -646.363873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.363873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.831110 (E_RNA) where: Base-Base interactions energy: -456.104 where: short stacking energy: -176.101 Base-Backbone interact. energy: -0.343 local terms energy: -190.384885 where: bonds (distance) C4'-P energy: -39.544 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -50.350 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -613.563627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.563627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.878000 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -175.853 Base-Backbone interact. energy: -0.171 local terms energy: -180.105279 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -40.074 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -55.495 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -629.287783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.287783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.881637 (E_RNA) where: Base-Base interactions energy: -443.372 where: short stacking energy: -192.678 Base-Backbone interact. energy: -0.072 local terms energy: -186.437416 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -53.731 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -609.180740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.180740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.429168 (E_RNA) where: Base-Base interactions energy: -443.380 where: short stacking energy: -182.831 Base-Backbone interact. energy: -0.222 local terms energy: -165.827303 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -36.147 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -57.279 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -571.499554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.499554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839526 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.158 local terms energy: -167.589375 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -51.744 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -555.307068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.307068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319516 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.816 local terms energy: -157.508365 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -43.810 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: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -707.129133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.129133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.406956 (E_RNA) where: Base-Base interactions energy: -489.190 where: short stacking energy: -214.220 Base-Backbone interact. energy: -1.167 local terms energy: -217.050007 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -67.532 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -675.799658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.799658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.936731 (E_RNA) where: Base-Base interactions energy: -480.229 where: short stacking energy: -207.446 Base-Backbone interact. energy: -0.018 local terms energy: -195.689554 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -63.988 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -692.160347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.160347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.417187 (E_RNA) where: Base-Base interactions energy: -485.761 where: short stacking energy: -216.637 Base-Backbone interact. energy: -0.091 local terms energy: -206.565095 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -68.683 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -648.599569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.599569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.080756 (E_RNA) where: Base-Base interactions energy: -449.292 where: short stacking energy: -193.353 Base-Backbone interact. energy: -1.585 local terms energy: -198.203935 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -39.209 flat angles C4'-P-C4' energy: -41.098 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -56.114 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -663.548946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.548946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.924523 (E_RNA) where: Base-Base interactions energy: -467.490 where: short stacking energy: -193.622 Base-Backbone interact. energy: -0.092 local terms energy: -196.342398 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -45.418 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -58.445 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: 165 Temperature: 1.150000 Total energy: -669.906626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.906626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.016225 (E_RNA) where: Base-Base interactions energy: -461.580 where: short stacking energy: -193.735 Base-Backbone interact. energy: -0.188 local terms energy: -208.248353 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -597.935508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493838 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -168.053 Base-Backbone interact. energy: 1.539 local terms energy: -183.663340 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -612.074118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.074118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496058 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -182.025 Base-Backbone interact. energy: -0.028 local terms energy: -181.122294 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -575.759212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879163 (E_RNA) where: Base-Base interactions energy: -405.325 where: short stacking energy: -157.903 Base-Backbone interact. energy: 0.018 local terms energy: -170.571413 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -35.956 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -47.634 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -552.126304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.724312 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -155.809 Base-Backbone interact. energy: 0.056 local terms energy: -157.646040 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.577 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: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -702.059969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.059969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.392451 (E_RNA) where: Base-Base interactions energy: -486.578 where: short stacking energy: -203.236 Base-Backbone interact. energy: -0.435 local terms energy: -215.379284 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -58.649 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -692.049194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.049194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.356405 (E_RNA) where: Base-Base interactions energy: -491.387 where: short stacking energy: -202.900 Base-Backbone interact. energy: 1.375 local terms energy: -202.344458 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -59.624 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: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -693.806212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.806212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.110310 (E_RNA) where: Base-Base interactions energy: -477.762 where: short stacking energy: -201.627 Base-Backbone interact. energy: -0.265 local terms energy: -216.082939 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -37.727 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -67.820 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: 166 Temperature: 1.050000 Total energy: -671.000824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.000824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.171666 (E_RNA) where: Base-Base interactions energy: -470.715 where: short stacking energy: -190.452 Base-Backbone interact. energy: -1.962 local terms energy: -198.494830 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -62.381 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: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -656.093103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.093103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.250040 (E_RNA) where: Base-Base interactions energy: -455.258 where: short stacking energy: -183.912 Base-Backbone interact. energy: -0.365 local terms energy: -200.626430 where: bonds (distance) C4'-P energy: -36.003 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -59.870 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: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -650.271882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.271882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.032868 (E_RNA) where: Base-Base interactions energy: -465.263 where: short stacking energy: -206.144 Base-Backbone interact. energy: -0.713 local terms energy: -185.056970 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -61.408 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -619.299168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.299168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.780327 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -188.949 Base-Backbone interact. energy: -0.131 local terms energy: -178.970435 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -56.925 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: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -558.200392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.200392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688259 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -167.604 Base-Backbone interact. energy: 1.428 local terms energy: -153.019484 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -584.402601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.402601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.123805 (E_RNA) where: Base-Base interactions energy: -423.254 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.429 local terms energy: -161.440529 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -555.976972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.976972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730972 (E_RNA) where: Base-Base interactions energy: -390.273 where: short stacking energy: -149.842 Base-Backbone interact. energy: -0.255 local terms energy: -166.202952 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -39.883 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: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -704.581734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.581734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.071176 (E_RNA) where: Base-Base interactions energy: -498.870 where: short stacking energy: -202.160 Base-Backbone interact. energy: -0.148 local terms energy: -206.052892 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -36.985 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -60.052 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -708.077652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.077652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.447426 (E_RNA) where: Base-Base interactions energy: -493.955 where: short stacking energy: -202.654 Base-Backbone interact. energy: -0.104 local terms energy: -214.388711 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -62.011 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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -693.024601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.024601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.438058 (E_RNA) where: Base-Base interactions energy: -487.003 where: short stacking energy: -200.655 Base-Backbone interact. energy: -0.285 local terms energy: -206.149512 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -671.090194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.090194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.185886 (E_RNA) where: Base-Base interactions energy: -473.099 where: short stacking energy: -188.017 Base-Backbone interact. energy: 0.634 local terms energy: -198.720133 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -660.129944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.129944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.612504 (E_RNA) where: Base-Base interactions energy: -467.980 where: short stacking energy: -200.619 Base-Backbone interact. energy: -0.373 local terms energy: -192.259613 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -60.636 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: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -640.882490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.882490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.084556 (E_RNA) where: Base-Base interactions energy: -448.828 where: short stacking energy: -181.788 Base-Backbone interact. energy: -0.012 local terms energy: -192.244670 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -37.977 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -57.771 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: 167 Temperature: 1.200000 Total energy: -608.897245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.897245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.095973 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -186.509 Base-Backbone interact. energy: -0.620 local terms energy: -177.513535 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -54.761 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: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -607.081912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.448952 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -181.928 Base-Backbone interact. energy: -0.116 local terms energy: -170.590876 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -535.032815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.280337 (E_RNA) where: Base-Base interactions energy: -370.724 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.105 local terms energy: -165.451650 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -42.157 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -553.639471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.089393 (E_RNA) where: Base-Base interactions energy: -393.857 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.108 local terms energy: -160.124556 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -706.298938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.298938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.978745 (E_RNA) where: Base-Base interactions energy: -486.715 where: short stacking energy: -198.776 Base-Backbone interact. energy: -0.004 local terms energy: -220.259959 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -64.827 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: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -694.572325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.572325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.191019 (E_RNA) where: Base-Base interactions energy: -490.892 where: short stacking energy: -205.872 Base-Backbone interact. energy: -0.293 local terms energy: -204.005691 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -58.610 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -690.985039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.985039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.641435 (E_RNA) where: Base-Base interactions energy: -477.726 where: short stacking energy: -199.444 Base-Backbone interact. energy: -0.006 local terms energy: -213.909664 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -63.983 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -650.680040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.680040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.752622 (E_RNA) where: Base-Base interactions energy: -465.228 where: short stacking energy: -193.162 Base-Backbone interact. energy: 0.218 local terms energy: -185.742749 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -38.373 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -60.665 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: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -669.396008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.396008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.232746 (E_RNA) where: Base-Base interactions energy: -475.406 where: short stacking energy: -201.715 Base-Backbone interact. energy: -0.078 local terms energy: -194.748667 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -63.999 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -661.987330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.987330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.588641 (E_RNA) where: Base-Base interactions energy: -477.106 where: short stacking energy: -207.892 Base-Backbone interact. energy: -0.005 local terms energy: -185.477887 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -38.418 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -65.898 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: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -628.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.370686 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -180.082 Base-Backbone interact. energy: -0.080 local terms energy: -190.405019 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -61.900 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -614.112958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.112958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.304969 (E_RNA) where: Base-Base interactions energy: -442.632 where: short stacking energy: -175.924 Base-Backbone interact. energy: -0.039 local terms energy: -171.634069 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -53.164 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -569.790593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203887 (E_RNA) where: Base-Base interactions energy: -409.849 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.039 local terms energy: -160.316023 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -35.320 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -552.589892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.589892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.266410 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.416 local terms energy: -160.844728 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -42.860 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: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -701.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.602226 (E_RNA) where: Base-Base interactions energy: -489.068 where: short stacking energy: -205.453 Base-Backbone interact. energy: -0.217 local terms energy: -212.317127 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -67.565 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: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -692.083937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.083937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.189870 (E_RNA) where: Base-Base interactions energy: -473.824 where: short stacking energy: -202.314 Base-Backbone interact. energy: -0.079 local terms energy: -218.286679 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -61.310 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -678.841888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.841888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.116575 (E_RNA) where: Base-Base interactions energy: -484.040 where: short stacking energy: -203.125 Base-Backbone interact. energy: -0.456 local terms energy: -194.621009 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -62.554 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -650.547580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.547580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.765343 (E_RNA) where: Base-Base interactions energy: -455.271 where: short stacking energy: -174.710 Base-Backbone interact. energy: -0.815 local terms energy: -194.679334 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -654.697051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.697051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.001169 (E_RNA) where: Base-Base interactions energy: -454.110 where: short stacking energy: -181.949 Base-Backbone interact. energy: -0.120 local terms energy: -200.770687 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -59.707 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -654.856684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.856684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.539209 (E_RNA) where: Base-Base interactions energy: -473.489 where: short stacking energy: -197.927 Base-Backbone interact. energy: -0.041 local terms energy: -182.008696 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -61.824 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -619.019878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.019878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.238592 (E_RNA) where: Base-Base interactions energy: -439.179 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.165 local terms energy: -179.894911 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -50.870 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: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -578.023801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.023801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680378 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.294 local terms energy: -161.981219 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -592.722849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.722849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269911 (E_RNA) where: Base-Base interactions energy: -417.311 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.306 local terms energy: -175.652282 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -53.435 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: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -544.547818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.678195 (E_RNA) where: Base-Base interactions energy: -391.551 where: short stacking energy: -151.594 Base-Backbone interact. energy: 2.507 local terms energy: -155.635078 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -43.763 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: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -710.633922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.633922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.852835 (E_RNA) where: Base-Base interactions energy: -484.518 where: short stacking energy: -201.894 Base-Backbone interact. energy: -0.906 local terms energy: -225.429165 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -64.450 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: 2, replica: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -691.421560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.421560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.077051 (E_RNA) where: Base-Base interactions energy: -493.761 where: short stacking energy: -205.178 Base-Backbone interact. energy: 0.244 local terms energy: -198.560013 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -58.293 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: 170 Temperature: 1.000000 Total energy: -676.732834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.732834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.092198 (E_RNA) where: Base-Base interactions energy: -474.733 where: short stacking energy: -197.172 Base-Backbone interact. energy: -2.012 local terms energy: -200.347239 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -59.753 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -658.123138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.123138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.450360 (E_RNA) where: Base-Base interactions energy: -469.573 where: short stacking energy: -196.770 Base-Backbone interact. energy: -0.051 local terms energy: -188.825905 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -58.495 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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -666.857156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.857156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.910413 (E_RNA) where: Base-Base interactions energy: -456.241 where: short stacking energy: -189.535 Base-Backbone interact. energy: -1.366 local terms energy: -211.304038 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -64.917 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -646.446714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.446714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.091412 (E_RNA) where: Base-Base interactions energy: -466.417 where: short stacking energy: -189.623 Base-Backbone interact. energy: -0.597 local terms energy: -180.077677 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -39.635 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -54.517 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: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -620.031743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.031743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.339902 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.269 local terms energy: -184.970945 where: bonds (distance) C4'-P energy: -34.082 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -51.657 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -571.266278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486632 (E_RNA) where: Base-Base interactions energy: -410.331 where: short stacking energy: -163.951 Base-Backbone interact. energy: 0.107 local terms energy: -162.262103 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -590.666466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955257 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -160.301 Base-Backbone interact. energy: 0.706 local terms energy: -183.127396 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -41.167 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -542.565173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.565173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841429 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -151.860 Base-Backbone interact. energy: -0.785 local terms energy: -148.173880 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -42.273 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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -705.964828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.964828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.199672 (E_RNA) where: Base-Base interactions energy: -495.285 where: short stacking energy: -213.453 Base-Backbone interact. energy: -0.122 local terms energy: -210.791930 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -66.002 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: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -701.067882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.067882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.215137 (E_RNA) where: Base-Base interactions energy: -490.582 where: short stacking energy: -204.752 Base-Backbone interact. energy: -0.056 local terms energy: -210.577579 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -60.225 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -688.155838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.155838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.904360 (E_RNA) where: Base-Base interactions energy: -481.477 where: short stacking energy: -206.569 Base-Backbone interact. energy: -0.158 local terms energy: -207.269639 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -60.952 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -662.939435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.939435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.225370 (E_RNA) where: Base-Base interactions energy: -462.553 where: short stacking energy: -184.680 Base-Backbone interact. energy: -0.621 local terms energy: -200.051334 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -34.097 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -60.075 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: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -661.125368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.125368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.424490 (E_RNA) where: Base-Base interactions energy: -474.192 where: short stacking energy: -191.382 Base-Backbone interact. energy: -0.033 local terms energy: -187.199058 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -639.554228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.554228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.758062 (E_RNA) where: Base-Base interactions energy: -462.115 where: short stacking energy: -186.047 Base-Backbone interact. energy: 0.697 local terms energy: -178.340035 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -56.090 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -609.491741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.491741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196512 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -173.810 Base-Backbone interact. energy: -0.342 local terms energy: -187.913244 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -605.509590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.509590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.880992 (E_RNA) where: Base-Base interactions energy: -441.149 where: short stacking energy: -181.751 Base-Backbone interact. energy: -0.030 local terms energy: -164.701832 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -55.976 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -562.781387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.781387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.193088 (E_RNA) where: Base-Base interactions energy: -416.016 where: short stacking energy: -160.042 Base-Backbone interact. energy: 2.904 local terms energy: -150.081165 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -45.918 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: 171 Temperature: 1.350000 Total energy: -527.519890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.519890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.928061 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -149.531 Base-Backbone interact. energy: -2.981 local terms energy: -147.695152 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.568 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -699.913126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.913126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.088279 (E_RNA) where: Base-Base interactions energy: -482.365 where: short stacking energy: -204.464 Base-Backbone interact. energy: -1.150 local terms energy: -216.573368 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -63.874 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -678.497084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.497084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.649023 (E_RNA) where: Base-Base interactions energy: -473.232 where: short stacking energy: -195.645 Base-Backbone interact. energy: -0.745 local terms energy: -204.671568 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -56.410 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -678.761128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.761128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.757599 (E_RNA) where: Base-Base interactions energy: -483.967 where: short stacking energy: -190.967 Base-Backbone interact. energy: 0.418 local terms energy: -197.209233 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -61.162 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -668.947036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.947036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.947036 (E_RNA) where: Base-Base interactions energy: -473.605 where: short stacking energy: -201.256 Base-Backbone interact. energy: -0.195 local terms energy: -195.147558 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -63.349 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: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -657.845415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.845415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.256504 (E_RNA) where: Base-Base interactions energy: -473.496 where: short stacking energy: -193.266 Base-Backbone interact. energy: -0.030 local terms energy: -184.730752 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -63.897 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: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -626.515819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.515819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.702273 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.324 local terms energy: -193.240309 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -58.716 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -652.656743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.656743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.464983 (E_RNA) where: Base-Base interactions energy: -459.340 where: short stacking energy: -199.212 Base-Backbone interact. energy: -0.109 local terms energy: -194.015354 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -34.816 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -62.577 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -574.099710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.455506 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.003 local terms energy: -169.796785 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -551.624103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846592 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -152.216 Base-Backbone interact. energy: 0.379 local terms energy: -152.642545 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -538.288451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.288451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.483803 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -132.382 Base-Backbone interact. energy: 0.224 local terms energy: -157.000536 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -35.995 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: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -698.368984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.368984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.822262 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -206.611 Base-Backbone interact. energy: -0.506 local terms energy: -212.406592 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -64.135 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -698.026343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.026343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.095508 (E_RNA) where: Base-Base interactions energy: -476.655 where: short stacking energy: -207.127 Base-Backbone interact. energy: -0.001 local terms energy: -221.439028 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -675.041017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.041017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.302068 (E_RNA) where: Base-Base interactions energy: -480.426 where: short stacking energy: -196.821 Base-Backbone interact. energy: -0.133 local terms energy: -194.742945 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -35.712 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -60.331 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -663.017026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.017026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.401822 (E_RNA) where: Base-Base interactions energy: -467.985 where: short stacking energy: -192.873 Base-Backbone interact. energy: -0.346 local terms energy: -195.070841 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -57.209 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: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -650.308339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.308339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.818850 (E_RNA) where: Base-Base interactions energy: -455.974 where: short stacking energy: -180.744 Base-Backbone interact. energy: -0.234 local terms energy: -194.609998 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -59.619 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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -643.556389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.556389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.526569 (E_RNA) where: Base-Base interactions energy: -459.536 where: short stacking energy: -181.955 Base-Backbone interact. energy: -0.514 local terms energy: -185.476474 where: bonds (distance) C4'-P energy: -36.108 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -626.572372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.572372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.245591 (E_RNA) where: Base-Base interactions energy: -457.297 where: short stacking energy: -188.840 Base-Backbone interact. energy: -0.037 local terms energy: -169.912132 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -57.217 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -570.338775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.338775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.637609 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -170.616 Base-Backbone interact. energy: 1.037 local terms energy: -163.554169 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -604.562103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.562103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.101209 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -178.799 Base-Backbone interact. energy: -0.280 local terms energy: -172.649431 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -49.872 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: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -576.986379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.986379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593630 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.284 local terms energy: -166.554727 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -709.550327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.550327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.948610 (E_RNA) where: Base-Base interactions energy: -490.310 where: short stacking energy: -212.218 Base-Backbone interact. energy: -0.024 local terms energy: -219.614334 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -69.119 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -698.500936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.500936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.926061 (E_RNA) where: Base-Base interactions energy: -492.243 where: short stacking energy: -218.127 Base-Backbone interact. energy: -0.004 local terms energy: -206.679390 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -677.619893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.619893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.014501 (E_RNA) where: Base-Base interactions energy: -473.888 where: short stacking energy: -188.202 Base-Backbone interact. energy: -0.063 local terms energy: -204.063274 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -36.630 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -61.306 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -666.092448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.092448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.488168 (E_RNA) where: Base-Base interactions energy: -475.204 where: short stacking energy: -188.394 Base-Backbone interact. energy: -0.665 local terms energy: -190.619112 where: bonds (distance) C4'-P energy: -32.116 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -60.629 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: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -672.530197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.530197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.979242 (E_RNA) where: Base-Base interactions energy: -476.622 where: short stacking energy: -204.647 Base-Backbone interact. energy: 0.743 local terms energy: -197.100161 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -62.386 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -657.677185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.677185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.132468 (E_RNA) where: Base-Base interactions energy: -482.008 where: short stacking energy: -201.210 Base-Backbone interact. energy: -1.301 local terms energy: -174.823169 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -58.272 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: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -630.161031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.161031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.504621 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -184.848 Base-Backbone interact. energy: -0.435 local terms energy: -186.991669 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -34.478 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -57.156 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: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -567.578726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127068 (E_RNA) where: Base-Base interactions energy: -400.932 where: short stacking energy: -151.586 Base-Backbone interact. energy: 2.101 local terms energy: -169.296147 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -48.312 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -595.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522742 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -166.468 Base-Backbone interact. energy: 0.242 local terms energy: -166.848918 where: bonds (distance) C4'-P energy: -34.534 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -42.445 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: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -550.925107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.925107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340856 (E_RNA) where: Base-Base interactions energy: -400.551 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.350 local terms energy: -150.440144 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -39.108 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -703.081051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.081051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.605280 (E_RNA) where: Base-Base interactions energy: -496.087 where: short stacking energy: -209.369 Base-Backbone interact. energy: -0.432 local terms energy: -207.085928 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -66.061 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: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -678.926693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.926693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.483579 (E_RNA) where: Base-Base interactions energy: -479.343 where: short stacking energy: -183.759 Base-Backbone interact. energy: -0.091 local terms energy: -200.049561 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -688.313416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.313416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.529136 (E_RNA) where: Base-Base interactions energy: -480.028 where: short stacking energy: -204.973 Base-Backbone interact. energy: -0.010 local terms energy: -208.491104 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -667.425036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.425036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.136756 (E_RNA) where: Base-Base interactions energy: -462.331 where: short stacking energy: -194.440 Base-Backbone interact. energy: -0.309 local terms energy: -205.496356 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.817 tors. eta vs tors. theta energy: -61.645 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -655.727594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.727594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.262500 (E_RNA) where: Base-Base interactions energy: -457.995 where: short stacking energy: -189.122 Base-Backbone interact. energy: -0.480 local terms energy: -197.787407 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -60.711 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: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -636.323690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.323690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.777220 (E_RNA) where: Base-Base interactions energy: -456.875 where: short stacking energy: -183.613 Base-Backbone interact. energy: 0.080 local terms energy: -179.982654 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -54.520 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: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -619.583790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.583790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.376934 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -174.554 Base-Backbone interact. energy: -0.022 local terms energy: -187.910398 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -56.392 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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -600.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680200 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.252 local terms energy: -180.057855 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -569.680710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.615842 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -175.734 Base-Backbone interact. energy: -0.780 local terms energy: -164.889448 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.671 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -525.262315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.262315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.842352 (E_RNA) where: Base-Base interactions energy: -363.562 where: short stacking energy: -142.465 Base-Backbone interact. energy: -1.471 local terms energy: -160.809957 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -38.618 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -697.744757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.744757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.080418 (E_RNA) where: Base-Base interactions energy: -492.562 where: short stacking energy: -221.956 Base-Backbone interact. energy: -0.722 local terms energy: -204.796190 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -63.514 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: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -692.381066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.381066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.486847 (E_RNA) where: Base-Base interactions energy: -482.688 where: short stacking energy: -205.518 Base-Backbone interact. energy: -0.304 local terms energy: -209.494683 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -65.155 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: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -689.455218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.455218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.895238 (E_RNA) where: Base-Base interactions energy: -474.893 where: short stacking energy: -199.456 Base-Backbone interact. energy: -2.536 local terms energy: -212.466371 where: bonds (distance) C4'-P energy: -39.379 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -46.024 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -666.143315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.143315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.388813 (E_RNA) where: Base-Base interactions energy: -466.017 where: short stacking energy: -187.669 Base-Backbone interact. energy: -0.886 local terms energy: -199.485813 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -658.195658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.195658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.385365 (E_RNA) where: Base-Base interactions energy: -456.878 where: short stacking energy: -193.749 Base-Backbone interact. energy: -0.770 local terms energy: -200.736561 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -63.924 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -629.054521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.054521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.314234 (E_RNA) where: Base-Base interactions energy: -438.467 where: short stacking energy: -182.672 Base-Backbone interact. energy: -0.674 local terms energy: -190.172917 where: bonds (distance) C4'-P energy: -37.335 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -56.860 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -628.491897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.491897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.679831 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -175.002 Base-Backbone interact. energy: -0.087 local terms energy: -183.469440 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -55.172 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: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -626.129849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.129849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.482156 (E_RNA) where: Base-Base interactions energy: -443.254 where: short stacking energy: -177.997 Base-Backbone interact. energy: -0.646 local terms energy: -182.582228 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -56.463 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: 176 Temperature: 1.300000 Total energy: -569.637104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.232813 (E_RNA) where: Base-Base interactions energy: -400.147 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.053 local terms energy: -170.032919 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -52.580 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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -552.349108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.689631 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -153.597 Base-Backbone interact. energy: 0.642 local terms energy: -154.232746 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -40.963 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -703.618423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.618423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.649875 (E_RNA) where: Base-Base interactions energy: -491.332 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.106 local terms energy: -213.211662 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -64.988 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: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -684.305238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.305238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.219574 (E_RNA) where: Base-Base interactions energy: -476.844 where: short stacking energy: -192.792 Base-Backbone interact. energy: -0.214 local terms energy: -208.161591 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -59.389 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -699.134390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.134390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.794173 (E_RNA) where: Base-Base interactions energy: -492.579 where: short stacking energy: -205.480 Base-Backbone interact. energy: -1.690 local terms energy: -205.525105 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -671.595395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.595395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.940123 (E_RNA) where: Base-Base interactions energy: -469.301 where: short stacking energy: -196.960 Base-Backbone interact. energy: -0.279 local terms energy: -202.359702 where: bonds (distance) C4'-P energy: -36.565 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -659.110010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.110010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.313810 (E_RNA) where: Base-Base interactions energy: -457.584 where: short stacking energy: -189.140 Base-Backbone interact. energy: -1.429 local terms energy: -200.301320 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -55.522 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: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -637.534093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.534093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.193303 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -180.314 Base-Backbone interact. energy: -0.007 local terms energy: -188.979140 where: bonds (distance) C4'-P energy: -36.081 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -59.733 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: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -625.783117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.783117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.901958 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -188.509 Base-Backbone interact. energy: -0.393 local terms energy: -180.309021 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -57.908 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: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -596.435374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.435374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.881279 (E_RNA) where: Base-Base interactions energy: -420.268 where: short stacking energy: -164.703 Base-Backbone interact. energy: -1.002 local terms energy: -175.611567 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.512 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -612.916449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.916449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414435 (E_RNA) where: Base-Base interactions energy: -434.753 where: short stacking energy: -183.040 Base-Backbone interact. energy: -0.542 local terms energy: -178.119421 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -558.804413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.804413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.601752 (E_RNA) where: Base-Base interactions energy: -392.790 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.723 local terms energy: -166.089474 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -44.569 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: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -706.821072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.821072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.989193 (E_RNA) where: Base-Base interactions energy: -497.717 where: short stacking energy: -217.310 Base-Backbone interact. energy: -0.286 local terms energy: -208.986125 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -68.989 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -700.977104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.977104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.256655 (E_RNA) where: Base-Base interactions energy: -500.168 where: short stacking energy: -205.688 Base-Backbone interact. energy: -0.118 local terms energy: -200.971087 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -61.726 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: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -671.823957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.823957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.343847 (E_RNA) where: Base-Base interactions energy: -464.753 where: short stacking energy: -198.643 Base-Backbone interact. energy: -0.364 local terms energy: -207.226959 where: bonds (distance) C4'-P energy: -34.333 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -64.032 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -653.295646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.295646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.733010 (E_RNA) where: Base-Base interactions energy: -453.403 where: short stacking energy: -196.288 Base-Backbone interact. energy: -0.054 local terms energy: -200.276374 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -59.434 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -659.471373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.471373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.895930 (E_RNA) where: Base-Base interactions energy: -463.580 where: short stacking energy: -184.184 Base-Backbone interact. energy: -0.833 local terms energy: -195.483315 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -57.449 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: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -647.509087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.509087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.872027 (E_RNA) where: Base-Base interactions energy: -448.872 where: short stacking energy: -184.396 Base-Backbone interact. energy: -0.007 local terms energy: -198.993563 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -57.330 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: 178 Temperature: 1.200000 Total energy: -608.432727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711651 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -177.840 Base-Backbone interact. energy: -0.180 local terms energy: -183.085669 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -56.578 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -593.820161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.820161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.110457 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.287 local terms energy: -169.931345 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -566.913682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.913682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292470 (E_RNA) where: Base-Base interactions energy: -406.375 where: short stacking energy: -153.423 Base-Backbone interact. energy: 1.732 local terms energy: -162.649900 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -580.172673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.172673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511266 (E_RNA) where: Base-Base interactions energy: -411.232 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.598 local terms energy: -168.681305 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -704.031854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.031854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.154583 (E_RNA) where: Base-Base interactions energy: -496.740 where: short stacking energy: -207.462 Base-Backbone interact. energy: -0.063 local terms energy: -207.351118 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -61.988 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -697.658344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.658344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.946885 (E_RNA) where: Base-Base interactions energy: -486.971 where: short stacking energy: -206.661 Base-Backbone interact. energy: -1.772 local terms energy: -209.204267 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -57.866 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -679.905443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.905443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.838342 (E_RNA) where: Base-Base interactions energy: -474.843 where: short stacking energy: -193.805 Base-Backbone interact. energy: -1.204 local terms energy: -204.791649 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -60.383 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -660.096757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.096757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.929324 (E_RNA) where: Base-Base interactions energy: -458.898 where: short stacking energy: -192.993 Base-Backbone interact. energy: -0.050 local terms energy: -201.981875 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -59.103 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -664.713292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.713292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.976399 (E_RNA) where: Base-Base interactions energy: -472.331 where: short stacking energy: -188.754 Base-Backbone interact. energy: -1.286 local terms energy: -191.359235 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -55.917 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: 179 Temperature: 1.150000 Total energy: -637.867166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.867166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.712974 (E_RNA) where: Base-Base interactions energy: -465.983 where: short stacking energy: -185.652 Base-Backbone interact. energy: -0.154 local terms energy: -172.575284 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -58.613 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: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -631.935404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.935404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.440288 (E_RNA) where: Base-Base interactions energy: -448.570 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.340 local terms energy: -184.530506 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -616.066512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.066512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.936104 (E_RNA) where: Base-Base interactions energy: -422.474 where: short stacking energy: -176.694 Base-Backbone interact. energy: -0.719 local terms energy: -193.742264 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -60.794 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: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -547.826481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.826481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.282704 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.454 local terms energy: -151.725105 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -575.246895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519827 (E_RNA) where: Base-Base interactions energy: -422.705 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.072 local terms energy: -152.742483 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.294 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -703.872081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.872081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.228915 (E_RNA) where: Base-Base interactions energy: -486.752 where: short stacking energy: -207.737 Base-Backbone interact. energy: -1.180 local terms energy: -216.296324 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -64.660 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: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -705.165437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.404597 (E_RNA) where: Base-Base interactions energy: -501.034 where: short stacking energy: -208.709 Base-Backbone interact. energy: 0.264 local terms energy: -204.634951 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -65.405 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: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -678.464511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.464511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.718660 (E_RNA) where: Base-Base interactions energy: -472.706 where: short stacking energy: -198.583 Base-Backbone interact. energy: 0.425 local terms energy: -206.437550 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -36.769 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -59.432 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -674.630451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.630451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.438482 (E_RNA) where: Base-Base interactions energy: -481.066 where: short stacking energy: -201.440 Base-Backbone interact. energy: -0.047 local terms energy: -194.325191 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -59.936 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -648.923992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.923992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.714747 (E_RNA) where: Base-Base interactions energy: -463.431 where: short stacking energy: -186.634 Base-Backbone interact. energy: -1.324 local terms energy: -184.960385 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -51.037 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -645.425372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.425372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.159727 (E_RNA) where: Base-Base interactions energy: -449.608 where: short stacking energy: -179.188 Base-Backbone interact. energy: -0.207 local terms energy: -196.344602 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -42.779 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -61.204 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -632.191024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.191024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.915267 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.262 local terms energy: -194.032735 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -38.183 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -57.214 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -616.766839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.766839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.576325 (E_RNA) where: Base-Base interactions energy: -440.916 where: short stacking energy: -181.624 Base-Backbone interact. energy: -0.861 local terms energy: -175.799743 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -54.502 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: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -589.078814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.078814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.677156 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.675 local terms energy: -176.953101 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -523.592913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.592913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758095 (E_RNA) where: Base-Base interactions energy: -370.450 where: short stacking energy: -145.057 Base-Backbone interact. energy: -0.873 local terms energy: -153.435494 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -700.832928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.832928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.125585 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -206.062 Base-Backbone interact. energy: 1.321 local terms energy: -218.216086 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -64.297 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -704.307462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.307462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.499470 (E_RNA) where: Base-Base interactions energy: -492.640 where: short stacking energy: -216.341 Base-Backbone interact. energy: -0.075 local terms energy: -211.783852 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -39.805 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -63.282 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -692.225794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.225794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.536266 (E_RNA) where: Base-Base interactions energy: -487.735 where: short stacking energy: -190.299 Base-Backbone interact. energy: -1.371 local terms energy: -203.430185 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -669.948522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.948522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.198307 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -199.985 Base-Backbone interact. energy: -0.434 local terms energy: -202.045234 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -58.708 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -657.871046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.871046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.316159 (E_RNA) where: Base-Base interactions energy: -461.477 where: short stacking energy: -196.062 Base-Backbone interact. energy: 0.330 local terms energy: -197.169231 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -55.446 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -640.919047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.919047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.521222 (E_RNA) where: Base-Base interactions energy: -458.962 where: short stacking energy: -176.202 Base-Backbone interact. energy: -0.078 local terms energy: -184.481095 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -56.247 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: 7, replica: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -644.579156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.579156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.978533 (E_RNA) where: Base-Base interactions energy: -454.304 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.598 local terms energy: -190.077170 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -57.185 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -624.824902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.824902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.612804 (E_RNA) where: Base-Base interactions energy: -448.758 where: short stacking energy: -190.264 Base-Backbone interact. energy: -0.009 local terms energy: -176.846005 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -56.953 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -580.743058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.342989 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.164 local terms energy: -168.181623 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.296 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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -572.134447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.785800 (E_RNA) where: Base-Base interactions energy: -407.439 where: short stacking energy: -157.096 Base-Backbone interact. energy: -0.382 local terms energy: -164.964709 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -713.632446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.632446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.677830 (E_RNA) where: Base-Base interactions energy: -501.146 where: short stacking energy: -205.661 Base-Backbone interact. energy: 0.318 local terms energy: -212.850004 where: bonds (distance) C4'-P energy: -46.265 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -694.591257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.591257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.002987 (E_RNA) where: Base-Base interactions energy: -480.985 where: short stacking energy: -198.117 Base-Backbone interact. energy: -0.003 local terms energy: -214.014395 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -685.173572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.173572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.891723 (E_RNA) where: Base-Base interactions energy: -485.370 where: short stacking energy: -206.880 Base-Backbone interact. energy: -0.014 local terms energy: -200.506906 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -38.540 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -60.887 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -673.542639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.542639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.986806 (E_RNA) where: Base-Base interactions energy: -480.819 where: short stacking energy: -187.967 Base-Backbone interact. energy: -0.337 local terms energy: -192.830778 where: bonds (distance) C4'-P energy: -32.061 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -56.463 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: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -653.076451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.076451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.602864 (E_RNA) where: Base-Base interactions energy: -470.191 where: short stacking energy: -191.774 Base-Backbone interact. energy: -0.173 local terms energy: -183.239058 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -54.194 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -641.048335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.048335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.280930 (E_RNA) where: Base-Base interactions energy: -463.114 where: short stacking energy: -189.497 Base-Backbone interact. energy: -0.177 local terms energy: -177.989731 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -56.687 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -645.991793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.991793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.292591 (E_RNA) where: Base-Base interactions energy: -454.525 where: short stacking energy: -198.116 Base-Backbone interact. energy: -0.054 local terms energy: -191.713545 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -63.056 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: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -625.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.491538 (E_RNA) where: Base-Base interactions energy: -450.546 where: short stacking energy: -184.548 Base-Backbone interact. energy: 0.684 local terms energy: -176.629770 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -53.454 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -568.319677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956677 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -144.880 Base-Backbone interact. energy: -0.370 local terms energy: -170.130317 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -560.894243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.626840 (E_RNA) where: Base-Base interactions energy: -394.861 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.396 local terms energy: -166.370471 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -47.202 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: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -699.250815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.250815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.386579 (E_RNA) where: Base-Base interactions energy: -490.203 where: short stacking energy: -212.125 Base-Backbone interact. energy: -0.335 local terms energy: -208.847819 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -62.537 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -693.195264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.195264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.755980 (E_RNA) where: Base-Base interactions energy: -479.701 where: short stacking energy: -195.469 Base-Backbone interact. energy: -0.003 local terms energy: -214.051312 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -59.790 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -682.753430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.753430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.230204 (E_RNA) where: Base-Base interactions energy: -474.103 where: short stacking energy: -197.856 Base-Backbone interact. energy: -0.014 local terms energy: -209.113332 where: bonds (distance) C4'-P energy: -36.059 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -58.130 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: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -677.994182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.994182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.156501 (E_RNA) where: Base-Base interactions energy: -487.067 where: short stacking energy: -197.881 Base-Backbone interact. energy: -0.249 local terms energy: -191.841022 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -60.150 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -653.250900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.250900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.774585 (E_RNA) where: Base-Base interactions energy: -475.570 where: short stacking energy: -200.189 Base-Backbone interact. energy: 0.947 local terms energy: -179.150869 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -56.192 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -628.074042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.074042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.518158 (E_RNA) where: Base-Base interactions energy: -449.308 where: short stacking energy: -169.996 Base-Backbone interact. energy: -1.857 local terms energy: -177.352546 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -41.030 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -49.795 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -645.167889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.167889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.302019 (E_RNA) where: Base-Base interactions energy: -447.271 where: short stacking energy: -184.522 Base-Backbone interact. energy: -0.558 local terms energy: -198.472925 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -59.991 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -628.036723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.036723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.009702 (E_RNA) where: Base-Base interactions energy: -447.253 where: short stacking energy: -182.031 Base-Backbone interact. energy: 0.534 local terms energy: -182.290431 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -58.166 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: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -546.615646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.359999 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -147.061 Base-Backbone interact. energy: -0.403 local terms energy: -160.942185 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -541.915412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.915412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689278 (E_RNA) where: Base-Base interactions energy: -385.425 where: short stacking energy: -150.444 Base-Backbone interact. energy: -0.584 local terms energy: -156.679553 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -36.888 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: 184 Temperature: 0.900000 Total energy: -716.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.968408 (E_RNA) where: Base-Base interactions energy: -500.333 where: short stacking energy: -211.429 Base-Backbone interact. energy: -0.008 local terms energy: -216.627247 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -38.764 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -70.082 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: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -696.461104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.461104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.537377 (E_RNA) where: Base-Base interactions energy: -492.167 where: short stacking energy: -203.703 Base-Backbone interact. energy: 0.137 local terms energy: -205.507250 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -63.276 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -686.198316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.574019 (E_RNA) where: Base-Base interactions energy: -490.774 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.688 local terms energy: -195.112019 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -34.078 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -58.944 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -667.882534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.882534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.116302 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -206.611 Base-Backbone interact. energy: -0.076 local terms energy: -198.266334 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -66.192 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: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -634.335082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.335082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.709346 (E_RNA) where: Base-Base interactions energy: -463.373 where: short stacking energy: -180.377 Base-Backbone interact. energy: -0.311 local terms energy: -172.025112 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -54.844 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -636.563210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.563210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.291444 (E_RNA) where: Base-Base interactions energy: -453.391 where: short stacking energy: -183.166 Base-Backbone interact. energy: -0.089 local terms energy: -183.811310 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -57.612 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: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -638.460980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.460980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.580797 (E_RNA) where: Base-Base interactions energy: -456.902 where: short stacking energy: -186.456 Base-Backbone interact. energy: -1.657 local terms energy: -180.021874 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -38.185 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -625.209911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.209911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.568644 (E_RNA) where: Base-Base interactions energy: -445.334 where: short stacking energy: -176.095 Base-Backbone interact. energy: -0.529 local terms energy: -179.705699 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -54.218 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -529.593682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.593682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104744 (E_RNA) where: Base-Base interactions energy: -375.555 where: short stacking energy: -139.311 Base-Backbone interact. energy: 0.390 local terms energy: -154.938950 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -580.246237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.662930 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -162.873 Base-Backbone interact. energy: -0.078 local terms energy: -156.508072 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -712.993922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.993922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.385012 (E_RNA) where: Base-Base interactions energy: -494.594 where: short stacking energy: -211.185 Base-Backbone interact. energy: -0.825 local terms energy: -217.966275 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -67.503 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -687.064412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.064412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.869356 (E_RNA) where: Base-Base interactions energy: -487.907 where: short stacking energy: -197.450 Base-Backbone interact. energy: -0.002 local terms energy: -199.960442 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -65.822 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -677.431313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.431313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.336812 (E_RNA) where: Base-Base interactions energy: -469.920 where: short stacking energy: -185.224 Base-Backbone interact. energy: 0.265 local terms energy: -208.681808 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -675.508148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.508148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.853323 (E_RNA) where: Base-Base interactions energy: -473.031 where: short stacking energy: -190.229 Base-Backbone interact. energy: -0.321 local terms energy: -203.501517 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -58.243 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -647.666865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.666865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.867811 (E_RNA) where: Base-Base interactions energy: -453.524 where: short stacking energy: -192.952 Base-Backbone interact. energy: -0.246 local terms energy: -194.097796 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -62.460 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -653.474291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.474291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.559834 (E_RNA) where: Base-Base interactions energy: -456.392 where: short stacking energy: -198.505 Base-Backbone interact. energy: 0.395 local terms energy: -197.562724 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -60.415 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -624.094461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.094461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.613084 (E_RNA) where: Base-Base interactions energy: -450.218 where: short stacking energy: -191.318 Base-Backbone interact. energy: -0.079 local terms energy: -174.316085 where: bonds (distance) C4'-P energy: -33.757 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -52.997 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -616.083402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.083402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.816397 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.097 local terms energy: -185.897104 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -52.827 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -549.277543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.700719 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -150.767 Base-Backbone interact. energy: -0.314 local terms energy: -164.896753 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -39.701 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: 185 Temperature: 1.350000 Total energy: -594.683300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.683300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115822 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -183.014 Base-Backbone interact. energy: 0.272 local terms energy: -175.125287 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -54.141 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -705.770987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.770987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.320833 (E_RNA) where: Base-Base interactions energy: -493.611 where: short stacking energy: -209.376 Base-Backbone interact. energy: -2.328 local terms energy: -210.381765 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -29.132 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -702.099419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.099419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.012972 (E_RNA) where: Base-Base interactions energy: -495.122 where: short stacking energy: -207.675 Base-Backbone interact. energy: -0.012 local terms energy: -208.878679 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -29.737 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -691.897460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.897460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.902921 (E_RNA) where: Base-Base interactions energy: -480.046 where: short stacking energy: -195.803 Base-Backbone interact. energy: 0.151 local terms energy: -213.007977 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -59.321 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: 186 Temperature: 1.050000 Total energy: -683.101546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.101546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.870513 (E_RNA) where: Base-Base interactions energy: -473.723 where: short stacking energy: -201.263 Base-Backbone interact. energy: -0.295 local terms energy: -209.852788 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -63.572 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -648.174904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.174904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.833170 (E_RNA) where: Base-Base interactions energy: -454.689 where: short stacking energy: -188.517 Base-Backbone interact. energy: -0.063 local terms energy: -194.080797 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -59.436 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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -643.953706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.953706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.466742 (E_RNA) where: Base-Base interactions energy: -460.711 where: short stacking energy: -193.551 Base-Backbone interact. energy: -0.400 local terms energy: -183.355988 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -54.610 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -636.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.677442 (E_RNA) where: Base-Base interactions energy: -449.651 where: short stacking energy: -182.667 Base-Backbone interact. energy: -0.177 local terms energy: -186.849708 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -55.646 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: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -608.501271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.829253 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -179.105 Base-Backbone interact. energy: -0.306 local terms energy: -171.657666 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -55.780 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: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -611.580153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.910247 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.938 local terms energy: -178.546753 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -549.292332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.292332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.413871 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.614 local terms energy: -151.529820 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -43.012 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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -708.692218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.692218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.399480 (E_RNA) where: Base-Base interactions energy: -491.769 where: short stacking energy: -199.458 Base-Backbone interact. energy: -0.001 local terms energy: -217.629562 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -64.598 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -701.281806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.281806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.103419 (E_RNA) where: Base-Base interactions energy: -488.657 where: short stacking energy: -202.988 Base-Backbone interact. energy: -1.890 local terms energy: -212.556686 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -64.488 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -680.667116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.667116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.210922 (E_RNA) where: Base-Base interactions energy: -486.832 where: short stacking energy: -199.132 Base-Backbone interact. energy: -0.545 local terms energy: -193.834479 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -33.149 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -63.424 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -667.860041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.860041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.899590 (E_RNA) where: Base-Base interactions energy: -472.478 where: short stacking energy: -199.948 Base-Backbone interact. energy: -0.087 local terms energy: -196.335171 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -59.745 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: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -657.497967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.497967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.470526 (E_RNA) where: Base-Base interactions energy: -462.906 where: short stacking energy: -196.672 Base-Backbone interact. energy: -0.969 local terms energy: -194.595992 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -58.588 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -639.411658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.411658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.837966 (E_RNA) where: Base-Base interactions energy: -444.119 where: short stacking energy: -189.578 Base-Backbone interact. energy: -0.687 local terms energy: -195.031933 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -41.028 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -57.088 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -624.275348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.275348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.342327 (E_RNA) where: Base-Base interactions energy: -447.564 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.008 local terms energy: -176.770426 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -55.734 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: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -618.085206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.085206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.640695 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -180.877 Base-Backbone interact. energy: -0.384 local terms energy: -182.440116 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -57.066 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -585.863266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.863266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.427203 (E_RNA) where: Base-Base interactions energy: -415.329 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.411 local terms energy: -170.687049 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -516.212452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.212452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.317559 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -146.705 Base-Backbone interact. energy: 0.210 local terms energy: -140.319164 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -709.205942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.205942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.618053 (E_RNA) where: Base-Base interactions energy: -499.443 where: short stacking energy: -197.823 Base-Backbone interact. energy: -0.109 local terms energy: -210.066456 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -63.295 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: 188 Temperature: 0.950000 Total energy: -701.780736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.780736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.960701 (E_RNA) where: Base-Base interactions energy: -489.678 where: short stacking energy: -193.815 Base-Backbone interact. energy: -0.258 local terms energy: -212.025133 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -683.581294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.581294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.771901 (E_RNA) where: Base-Base interactions energy: -480.433 where: short stacking energy: -190.063 Base-Backbone interact. energy: 0.722 local terms energy: -204.060345 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -57.315 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: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -669.980657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.980657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.387910 (E_RNA) where: Base-Base interactions energy: -464.119 where: short stacking energy: -196.088 Base-Backbone interact. energy: -0.067 local terms energy: -206.202205 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -60.411 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: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -655.502519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.502519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.865342 (E_RNA) where: Base-Base interactions energy: -464.308 where: short stacking energy: -197.715 Base-Backbone interact. energy: -0.196 local terms energy: -191.362175 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -644.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.566764 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -177.301 Base-Backbone interact. energy: -0.054 local terms energy: -185.511470 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -54.204 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -624.572846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.572846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.318276 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -181.873 Base-Backbone interact. energy: -0.109 local terms energy: -187.498924 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -57.968 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: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -608.113336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.113336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.497088 (E_RNA) where: Base-Base interactions energy: -445.800 where: short stacking energy: -182.921 Base-Backbone interact. energy: -0.081 local terms energy: -162.617000 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.559 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: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -620.255037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.255037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.744951 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.058 local terms energy: -190.009865 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -59.539 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -539.805292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.805292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.178318 (E_RNA) where: Base-Base interactions energy: -374.490 where: short stacking energy: -143.002 Base-Backbone interact. energy: -0.197 local terms energy: -165.491604 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.271 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -41.215 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -711.666029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.666029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.102902 (E_RNA) where: Base-Base interactions energy: -498.402 where: short stacking energy: -207.248 Base-Backbone interact. energy: -0.057 local terms energy: -213.643519 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -64.439 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -690.861938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.861938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.984721 (E_RNA) where: Base-Base interactions energy: -490.723 where: short stacking energy: -210.538 Base-Backbone interact. energy: -0.001 local terms energy: -200.260834 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -60.319 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: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -679.934375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.934375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.440085 (E_RNA) where: Base-Base interactions energy: -478.890 where: short stacking energy: -204.923 Base-Backbone interact. energy: -0.038 local terms energy: -201.512037 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -36.885 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -60.545 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -661.458774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.458774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.387178 (E_RNA) where: Base-Base interactions energy: -467.508 where: short stacking energy: -192.503 Base-Backbone interact. energy: -0.229 local terms energy: -194.650588 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -61.709 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: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -642.430357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.430357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.418187 (E_RNA) where: Base-Base interactions energy: -451.251 where: short stacking energy: -185.734 Base-Backbone interact. energy: 1.064 local terms energy: -193.230906 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -58.405 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -648.447719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.447719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.608938 (E_RNA) where: Base-Base interactions energy: -461.708 where: short stacking energy: -183.497 Base-Backbone interact. energy: -0.378 local terms energy: -186.523026 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -60.789 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: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -626.654710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.654710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.950900 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -178.309 Base-Backbone interact. energy: 0.075 local terms energy: -175.697196 where: bonds (distance) C4'-P energy: -29.615 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -53.858 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: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -619.836332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.836332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.249968 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -188.384 Base-Backbone interact. energy: -0.395 local terms energy: -178.892560 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -58.438 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -612.228913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.228913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.937819 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -185.239 Base-Backbone interact. energy: -1.640 local terms energy: -175.539002 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -570.668664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.668664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.313084 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -162.790 Base-Backbone interact. energy: 2.023 local terms energy: -159.756069 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -46.114 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -724.218758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.218758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.636209 (E_RNA) where: Base-Base interactions energy: -500.845 where: short stacking energy: -213.272 Base-Backbone interact. energy: -0.032 local terms energy: -223.759310 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -44.258 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -68.818 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: 190 Temperature: 0.950000 Total energy: -700.804447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.804447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.056069 (E_RNA) where: Base-Base interactions energy: -491.939 where: short stacking energy: -203.879 Base-Backbone interact. energy: -0.594 local terms energy: -208.523833 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -34.842 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -63.966 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -680.618143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.618143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.113782 (E_RNA) where: Base-Base interactions energy: -485.866 where: short stacking energy: -200.062 Base-Backbone interact. energy: -0.018 local terms energy: -195.229134 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -42.066 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -669.292890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.292890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.902356 (E_RNA) where: Base-Base interactions energy: -463.904 where: short stacking energy: -194.888 Base-Backbone interact. energy: -0.163 local terms energy: -205.835592 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -45.259 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -61.661 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -642.499542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.499542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.570966 (E_RNA) where: Base-Base interactions energy: -455.574 where: short stacking energy: -184.834 Base-Backbone interact. energy: -0.127 local terms energy: -188.869178 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -659.930543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.930543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.678009 (E_RNA) where: Base-Base interactions energy: -474.155 where: short stacking energy: -191.110 Base-Backbone interact. energy: -0.222 local terms energy: -187.300729 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -56.268 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -626.980423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.980423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.365972 (E_RNA) where: Base-Base interactions energy: -442.348 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.393 local terms energy: -184.625352 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -36.675 flat angles C4'-P-C4' energy: -39.302 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -57.227 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: 5 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -587.813110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.292037 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.569 local terms energy: -185.831359 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -47.278 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -595.006540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.006540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.412684 (E_RNA) where: Base-Base interactions energy: -427.990 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.324 local terms energy: -167.099431 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -56.400 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -601.264367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.264367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076833 (E_RNA) where: Base-Base interactions energy: -434.661 where: short stacking energy: -173.247 Base-Backbone interact. energy: -0.018 local terms energy: -168.397221 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -718.722695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.722695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.009104 (E_RNA) where: Base-Base interactions energy: -506.363 where: short stacking energy: -220.479 Base-Backbone interact. energy: 0.271 local terms energy: -212.917222 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -692.412017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.412017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.390596 (E_RNA) where: Base-Base interactions energy: -490.809 where: short stacking energy: -211.595 Base-Backbone interact. energy: -0.306 local terms energy: -202.276324 where: bonds (distance) C4'-P energy: -34.906 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -62.212 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -665.684209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.684209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.976409 (E_RNA) where: Base-Base interactions energy: -462.469 where: short stacking energy: -189.340 Base-Backbone interact. energy: -0.280 local terms energy: -203.227844 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -59.968 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -670.884595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.884595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.409924 (E_RNA) where: Base-Base interactions energy: -489.131 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.023 local terms energy: -182.255291 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -62.154 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -662.402747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.402747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.200439 (E_RNA) where: Base-Base interactions energy: -465.875 where: short stacking energy: -184.933 Base-Backbone interact. energy: -0.208 local terms energy: -197.117399 where: bonds (distance) C4'-P energy: -37.383 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -40.914 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -65.143 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -647.090111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.090111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.468633 (E_RNA) where: Base-Base interactions energy: -459.765 where: short stacking energy: -183.940 Base-Backbone interact. energy: -0.007 local terms energy: -187.696079 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -57.966 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: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -610.226510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.226510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.933143 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -173.131 Base-Backbone interact. energy: -0.211 local terms energy: -172.550484 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -55.854 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -611.952061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.952061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.492349 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -171.379 Base-Backbone interact. energy: 0.735 local terms energy: -171.291627 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -56.976 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -603.416475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.799287 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -179.894 Base-Backbone interact. energy: -0.077 local terms energy: -169.983653 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -54.256 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -598.896134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.896134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383119 (E_RNA) where: Base-Base interactions energy: -416.112 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.556 local terms energy: -182.715463 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -711.469052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.469052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.178035 (E_RNA) where: Base-Base interactions energy: -489.846 where: short stacking energy: -198.274 Base-Backbone interact. energy: -0.023 local terms energy: -222.309485 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -38.757 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -697.401512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.401512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.285879 (E_RNA) where: Base-Base interactions energy: -491.326 where: short stacking energy: -193.868 Base-Backbone interact. energy: -0.613 local terms energy: -206.346043 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -62.921 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -688.536227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.536227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.954742 (E_RNA) where: Base-Base interactions energy: -486.302 where: short stacking energy: -198.965 Base-Backbone interact. energy: -0.008 local terms energy: -202.645660 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -40.032 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -63.028 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -668.673218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.673218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.059584 (E_RNA) where: Base-Base interactions energy: -468.599 where: short stacking energy: -186.805 Base-Backbone interact. energy: 0.730 local terms energy: -201.190682 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -65.436 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -653.808695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.093256 (E_RNA) where: Base-Base interactions energy: -467.165 where: short stacking energy: -193.264 Base-Backbone interact. energy: -0.120 local terms energy: -186.808111 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -58.239 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -647.284689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.284689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.551998 (E_RNA) where: Base-Base interactions energy: -460.639 where: short stacking energy: -192.814 Base-Backbone interact. energy: -0.040 local terms energy: -186.872865 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -30.742 tors. eta vs tors. theta energy: -56.996 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -616.619675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.619675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.210024 (E_RNA) where: Base-Base interactions energy: -450.446 where: short stacking energy: -181.382 Base-Backbone interact. energy: -0.027 local terms energy: -166.736359 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -595.654423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.005101 (E_RNA) where: Base-Base interactions energy: -413.431 where: short stacking energy: -160.799 Base-Backbone interact. energy: 0.276 local terms energy: -182.850129 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -585.268536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.268536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.225223 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -179.092 Base-Backbone interact. energy: -0.647 local terms energy: -157.787868 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -618.368041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.368041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922052 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -181.653 Base-Backbone interact. energy: -0.093 local terms energy: -175.282584 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -57.120 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -708.523692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.523692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.963377 (E_RNA) where: Base-Base interactions energy: -488.392 where: short stacking energy: -205.043 Base-Backbone interact. energy: -0.010 local terms energy: -220.561203 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -38.312 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -63.467 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -693.160875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.160875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.474060 (E_RNA) where: Base-Base interactions energy: -489.863 where: short stacking energy: -202.102 Base-Backbone interact. energy: -0.115 local terms energy: -203.495311 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -697.213230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.213230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.144529 (E_RNA) where: Base-Base interactions energy: -492.063 where: short stacking energy: -204.541 Base-Backbone interact. energy: -0.258 local terms energy: -205.823295 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -60.767 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -661.013371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.013371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.199053 (E_RNA) where: Base-Base interactions energy: -472.151 where: short stacking energy: -198.439 Base-Backbone interact. energy: -0.278 local terms energy: -188.770548 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -58.935 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -666.073156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.073156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.783180 (E_RNA) where: Base-Base interactions energy: -458.991 where: short stacking energy: -204.629 Base-Backbone interact. energy: 1.120 local terms energy: -208.912493 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -64.551 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -644.853952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.853952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.265841 (E_RNA) where: Base-Base interactions energy: -456.226 where: short stacking energy: -192.556 Base-Backbone interact. energy: -0.059 local terms energy: -188.980637 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -58.097 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: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -621.865354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.865354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.226872 (E_RNA) where: Base-Base interactions energy: -438.774 where: short stacking energy: -186.734 Base-Backbone interact. energy: -0.241 local terms energy: -183.211569 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -55.288 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -607.094832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.094832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.998014 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -177.325 Base-Backbone interact. energy: 0.151 local terms energy: -183.136204 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -50.406 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -597.019877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146222 (E_RNA) where: Base-Base interactions energy: -429.431 where: short stacking energy: -182.120 Base-Backbone interact. energy: 0.278 local terms energy: -167.993927 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -53.687 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: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -601.991927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465017 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.372 local terms energy: -175.457759 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -50.336 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: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -705.449922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.449922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.983571 (E_RNA) where: Base-Base interactions energy: -491.569 where: short stacking energy: -205.937 Base-Backbone interact. energy: -0.242 local terms energy: -214.172645 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -65.787 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: 194 Temperature: 0.950000 Total energy: -703.031547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.031547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.604882 (E_RNA) where: Base-Base interactions energy: -488.573 where: short stacking energy: -214.512 Base-Backbone interact. energy: -0.124 local terms energy: -214.908253 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -679.240042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.240042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.530387 (E_RNA) where: Base-Base interactions energy: -479.736 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.264 local terms energy: -199.529473 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -63.135 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -662.243913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.243913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.531682 (E_RNA) where: Base-Base interactions energy: -468.159 where: short stacking energy: -197.396 Base-Backbone interact. energy: -0.215 local terms energy: -194.158267 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -61.212 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: 194 Temperature: 1.100000 Total energy: -674.667881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.667881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.255442 (E_RNA) where: Base-Base interactions energy: -477.039 where: short stacking energy: -199.709 Base-Backbone interact. energy: 1.030 local terms energy: -199.245701 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -61.362 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: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -653.064103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.064103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.619456 (E_RNA) where: Base-Base interactions energy: -458.148 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.004 local terms energy: -195.468280 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -63.668 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: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -635.852694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.852694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.031947 (E_RNA) where: Base-Base interactions energy: -449.945 where: short stacking energy: -184.671 Base-Backbone interact. energy: -0.089 local terms energy: -186.998103 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -601.924083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.924083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.151667 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -169.335 Base-Backbone interact. energy: -0.416 local terms energy: -159.219141 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -36.065 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -609.834150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.834150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253549 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -183.732 Base-Backbone interact. energy: -0.034 local terms energy: -166.921999 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -63.274 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -567.189434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.189434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.072464 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.121 local terms energy: -160.299120 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -45.414 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: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -713.412728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.412728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.618850 (E_RNA) where: Base-Base interactions energy: -501.894 where: short stacking energy: -207.745 Base-Backbone interact. energy: -0.119 local terms energy: -211.606038 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -49.014 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -59.728 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: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -702.686500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.686500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.910603 (E_RNA) where: Base-Base interactions energy: -498.244 where: short stacking energy: -208.678 Base-Backbone interact. energy: 1.376 local terms energy: -206.042975 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -672.951796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.951796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.166395 (E_RNA) where: Base-Base interactions energy: -463.286 where: short stacking energy: -189.461 Base-Backbone interact. energy: -0.017 local terms energy: -209.863196 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -59.090 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: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -658.867998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.867998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.541855 (E_RNA) where: Base-Base interactions energy: -461.610 where: short stacking energy: -197.913 Base-Backbone interact. energy: -0.594 local terms energy: -198.338613 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -643.353589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.353589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.699246 (E_RNA) where: Base-Base interactions energy: -459.685 where: short stacking energy: -186.928 Base-Backbone interact. energy: 0.938 local terms energy: -184.952402 where: bonds (distance) C4'-P energy: -37.372 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -53.471 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: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -638.610156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.610156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.550397 (E_RNA) where: Base-Base interactions energy: -443.519 where: short stacking energy: -190.923 Base-Backbone interact. energy: -0.133 local terms energy: -195.898138 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -56.444 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -633.164209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.164209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.610636 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -181.288 Base-Backbone interact. energy: -0.099 local terms energy: -190.943581 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -41.947 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -58.405 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: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -634.874454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.874454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.443529 (E_RNA) where: Base-Base interactions energy: -454.976 where: short stacking energy: -188.074 Base-Backbone interact. energy: -0.024 local terms energy: -180.443983 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -62.162 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: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -600.491062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797506 (E_RNA) where: Base-Base interactions energy: -438.218 where: short stacking energy: -170.785 Base-Backbone interact. energy: -0.876 local terms energy: -161.702767 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -53.473 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: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -553.992176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649804 (E_RNA) where: Base-Base interactions energy: -387.790 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.268 local terms energy: -166.591886 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -710.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.865387 (E_RNA) where: Base-Base interactions energy: -492.147 where: short stacking energy: -216.264 Base-Backbone interact. energy: -0.026 local terms energy: -218.692177 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -67.090 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -700.609385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.609385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.892752 (E_RNA) where: Base-Base interactions energy: -501.942 where: short stacking energy: -206.113 Base-Backbone interact. energy: 0.183 local terms energy: -199.133848 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -667.404295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.404295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.667323 (E_RNA) where: Base-Base interactions energy: -473.358 where: short stacking energy: -194.346 Base-Backbone interact. energy: -0.854 local terms energy: -193.455311 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -59.101 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: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -664.381948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.381948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.978653 (E_RNA) where: Base-Base interactions energy: -467.278 where: short stacking energy: -188.842 Base-Backbone interact. energy: -0.132 local terms energy: -197.568638 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -56.141 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -658.720351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.720351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.026299 (E_RNA) where: Base-Base interactions energy: -461.598 where: short stacking energy: -192.565 Base-Backbone interact. energy: 0.604 local terms energy: -198.032930 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -39.926 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -57.743 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -637.993599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.993599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.197236 (E_RNA) where: Base-Base interactions energy: -456.424 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.170 local terms energy: -181.603037 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -620.428839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.428839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.975768 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -172.882 Base-Backbone interact. energy: -0.210 local terms energy: -174.522353 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -41.329 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -614.567215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.567215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.065822 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -177.208 Base-Backbone interact. energy: -0.094 local terms energy: -173.489915 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -50.986 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: 196 Temperature: 1.300000 Total energy: -594.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.891704 (E_RNA) where: Base-Base interactions energy: -428.431 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.306 local terms energy: -166.154678 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.414 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -549.066692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888615 (E_RNA) where: Base-Base interactions energy: -385.484 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.665 local terms energy: -163.739671 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -46.354 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: 197 Temperature: 0.900000 Total energy: -708.829580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.829580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.390466 (E_RNA) where: Base-Base interactions energy: -499.128 where: short stacking energy: -216.622 Base-Backbone interact. energy: -0.231 local terms energy: -210.031015 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -67.128 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -685.079271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.079271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.409047 (E_RNA) where: Base-Base interactions energy: -480.445 where: short stacking energy: -200.667 Base-Backbone interact. energy: -0.047 local terms energy: -204.917177 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -57.130 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -700.138622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.138622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.418266 (E_RNA) where: Base-Base interactions energy: -487.228 where: short stacking energy: -191.673 Base-Backbone interact. energy: -0.045 local terms energy: -213.145327 where: bonds (distance) C4'-P energy: -40.574 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -64.491 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -662.554951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.554951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.945664 (E_RNA) where: Base-Base interactions energy: -472.347 where: short stacking energy: -191.349 Base-Backbone interact. energy: 0.879 local terms energy: -191.477342 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -667.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.688531 (E_RNA) where: Base-Base interactions energy: -473.836 where: short stacking energy: -198.518 Base-Backbone interact. energy: 1.187 local terms energy: -195.039772 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -60.901 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -638.022285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.022285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.396170 (E_RNA) where: Base-Base interactions energy: -456.668 where: short stacking energy: -193.499 Base-Backbone interact. energy: -0.603 local terms energy: -181.124775 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -54.259 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -617.758438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.758438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.838008 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -180.319 Base-Backbone interact. energy: -0.059 local terms energy: -178.958469 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -52.774 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -626.973195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.973195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.758240 (E_RNA) where: Base-Base interactions energy: -458.327 where: short stacking energy: -186.563 Base-Backbone interact. energy: -0.025 local terms energy: -169.406156 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -60.916 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -595.982705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.982705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514246 (E_RNA) where: Base-Base interactions energy: -419.634 where: short stacking energy: -181.366 Base-Backbone interact. energy: -0.250 local terms energy: -176.630320 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -53.286 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -530.089940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.089940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.803136 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.010 local terms energy: -142.529490 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -694.288309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.288309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.212902 (E_RNA) where: Base-Base interactions energy: -477.118 where: short stacking energy: -201.098 Base-Backbone interact. energy: 0.646 local terms energy: -218.740070 where: bonds (distance) C4'-P energy: -38.332 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -692.677832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.677832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.987822 (E_RNA) where: Base-Base interactions energy: -479.137 where: short stacking energy: -210.068 Base-Backbone interact. energy: 0.850 local terms energy: -214.700501 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -66.317 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: 198 Temperature: 1.000000 Total energy: -695.921790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.921790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.119405 (E_RNA) where: Base-Base interactions energy: -484.772 where: short stacking energy: -203.756 Base-Backbone interact. energy: -0.044 local terms energy: -211.303570 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -31.591 tors. eta vs tors. theta energy: -65.700 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: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -667.176529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.176529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.619539 (E_RNA) where: Base-Base interactions energy: -469.019 where: short stacking energy: -189.667 Base-Backbone interact. energy: 0.207 local terms energy: -198.807365 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -59.324 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -663.849910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.849910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.519528 (E_RNA) where: Base-Base interactions energy: -481.011 where: short stacking energy: -195.066 Base-Backbone interact. energy: -0.260 local terms energy: -183.248034 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -59.979 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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -651.516651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.516651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.953684 (E_RNA) where: Base-Base interactions energy: -470.174 where: short stacking energy: -191.277 Base-Backbone interact. energy: -0.081 local terms energy: -181.698350 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -61.030 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -641.304283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.304283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.869438 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.141 local terms energy: -204.588504 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -57.634 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: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -603.628068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.628068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433247 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.147 local terms energy: -175.878339 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -591.006252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830040 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -170.541 Base-Backbone interact. energy: 0.229 local terms energy: -163.659028 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -542.288765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.288765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799960 (E_RNA) where: Base-Base interactions energy: -381.814 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.607 local terms energy: -160.378631 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -39.599 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -712.928860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.928860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.736960 (E_RNA) where: Base-Base interactions energy: -499.747 where: short stacking energy: -202.988 Base-Backbone interact. energy: -0.030 local terms energy: -213.959715 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -694.254484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.254484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.522557 (E_RNA) where: Base-Base interactions energy: -481.004 where: short stacking energy: -208.043 Base-Backbone interact. energy: -2.013 local terms energy: -211.505598 where: bonds (distance) C4'-P energy: -36.164 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -41.018 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -66.022 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -684.916443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.916443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.519330 (E_RNA) where: Base-Base interactions energy: -477.374 where: short stacking energy: -197.885 Base-Backbone interact. energy: -1.015 local terms energy: -207.130498 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -66.967 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -671.342960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.342960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265639 (E_RNA) where: Base-Base interactions energy: -471.480 where: short stacking energy: -193.560 Base-Backbone interact. energy: 1.490 local terms energy: -202.275881 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -62.664 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -663.085758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.085758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.756529 (E_RNA) where: Base-Base interactions energy: -464.630 where: short stacking energy: -187.609 Base-Backbone interact. energy: -0.010 local terms energy: -199.116351 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -55.906 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -640.441157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.441157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.761461 (E_RNA) where: Base-Base interactions energy: -450.273 where: short stacking energy: -188.606 Base-Backbone interact. energy: 0.208 local terms energy: -190.696505 where: bonds (distance) C4'-P energy: -35.993 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -58.494 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: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -644.772453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.772453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.289362 (E_RNA) where: Base-Base interactions energy: -451.105 where: short stacking energy: -179.394 Base-Backbone interact. energy: -0.173 local terms energy: -194.011840 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -54.430 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -605.830807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422517 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -171.650 Base-Backbone interact. energy: -0.212 local terms energy: -182.472366 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -52.371 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: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -575.978828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.978828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.878309 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.303 local terms energy: -167.579606 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -37.497 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -46.288 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: 199 Temperature: 1.350000 Total energy: -541.627217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.264086 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -149.508 Base-Backbone interact. energy: -0.241 local terms energy: -158.727705 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -36.116 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -715.204828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.204828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.496185 (E_RNA) where: Base-Base interactions energy: -502.890 where: short stacking energy: -208.806 Base-Backbone interact. energy: -0.002 local terms energy: -212.604409 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -65.086 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: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -706.305133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.305133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.564310 (E_RNA) where: Base-Base interactions energy: -483.007 where: short stacking energy: -205.963 Base-Backbone interact. energy: -0.051 local terms energy: -223.506285 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -64.071 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: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -700.074655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.074655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.360840 (E_RNA) where: Base-Base interactions energy: -496.718 where: short stacking energy: -195.627 Base-Backbone interact. energy: -0.791 local terms energy: -202.851730 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -672.737053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.737053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.943983 (E_RNA) where: Base-Base interactions energy: -469.148 where: short stacking energy: -205.866 Base-Backbone interact. energy: -0.024 local terms energy: -203.772814 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -63.387 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -657.845555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.845555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.130387 (E_RNA) where: Base-Base interactions energy: -457.370 where: short stacking energy: -186.607 Base-Backbone interact. energy: -0.050 local terms energy: -200.710513 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -37.935 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -58.422 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -626.895446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.895446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.063539 (E_RNA) where: Base-Base interactions energy: -453.119 where: short stacking energy: -183.493 Base-Backbone interact. energy: -0.274 local terms energy: -173.671185 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -53.169 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: 3 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -636.672952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.672952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.201495 (E_RNA) where: Base-Base interactions energy: -447.837 where: short stacking energy: -189.804 Base-Backbone interact. energy: 1.560 local terms energy: -190.924630 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -61.147 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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -626.160820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.160820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.609204 (E_RNA) where: Base-Base interactions energy: -440.083 where: short stacking energy: -178.051 Base-Backbone interact. energy: -0.206 local terms energy: -186.320602 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -36.795 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -54.787 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -597.122643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666015 (E_RNA) where: Base-Base interactions energy: -429.463 where: short stacking energy: -176.402 Base-Backbone interact. energy: -0.262 local terms energy: -167.940843 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.684 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -529.737915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.836051 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -154.828 Base-Backbone interact. energy: -0.056 local terms energy: -140.737567 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -38.287 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -709.570021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.570021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.499210 (E_RNA) where: Base-Base interactions energy: -492.189 where: short stacking energy: -214.653 Base-Backbone interact. energy: -0.028 local terms energy: -218.281344 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -63.668 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -696.934067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.934067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.833153 (E_RNA) where: Base-Base interactions energy: -481.406 where: short stacking energy: -199.830 Base-Backbone interact. energy: -0.076 local terms energy: -216.350887 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -46.124 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -64.771 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: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -694.859205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.859205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.315680 (E_RNA) where: Base-Base interactions energy: -488.720 where: short stacking energy: -200.323 Base-Backbone interact. energy: -0.136 local terms energy: -206.459478 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -36.401 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -64.697 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -676.950362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.950362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.962458 (E_RNA) where: Base-Base interactions energy: -477.320 where: short stacking energy: -195.886 Base-Backbone interact. energy: -0.504 local terms energy: -200.138994 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -630.003580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.003580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.404394 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -182.302 Base-Backbone interact. energy: -0.151 local terms energy: -178.688499 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -53.987 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: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -641.061099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.061099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.714835 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -180.501 Base-Backbone interact. energy: -0.224 local terms energy: -195.305869 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -61.121 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: 201 Temperature: 1.200000 Total energy: -626.704147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.704147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.979241 (E_RNA) where: Base-Base interactions energy: -456.302 where: short stacking energy: -182.305 Base-Backbone interact. energy: -0.392 local terms energy: -171.285142 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -53.937 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -629.789569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.789569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.444047 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -187.676 Base-Backbone interact. energy: -0.813 local terms energy: -185.504191 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -56.622 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -589.882879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.304256 (E_RNA) where: Base-Base interactions energy: -418.313 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.098 local terms energy: -171.893054 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -504.988033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.098193 (E_RNA) where: Base-Base interactions energy: -355.595 where: short stacking energy: -136.450 Base-Backbone interact. energy: -0.342 local terms energy: -150.161285 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -711.773860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.773860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.269866 (E_RNA) where: Base-Base interactions energy: -495.748 where: short stacking energy: -210.959 Base-Backbone interact. energy: -0.002 local terms energy: -216.519584 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -67.875 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: 202 Temperature: 0.950000 Total energy: -682.366698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.366698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.598231 (E_RNA) where: Base-Base interactions energy: -475.317 where: short stacking energy: -203.289 Base-Backbone interact. energy: -0.133 local terms energy: -207.147541 where: bonds (distance) C4'-P energy: -33.086 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -64.242 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: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -700.930120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.930120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.031110 (E_RNA) where: Base-Base interactions energy: -478.882 where: short stacking energy: -205.342 Base-Backbone interact. energy: -0.019 local terms energy: -222.129931 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -685.236235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.236235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.428247 (E_RNA) where: Base-Base interactions energy: -481.116 where: short stacking energy: -193.725 Base-Backbone interact. energy: -0.153 local terms energy: -204.159273 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -61.853 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: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -635.188286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.188286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.280583 (E_RNA) where: Base-Base interactions energy: -450.114 where: short stacking energy: -175.462 Base-Backbone interact. energy: -0.239 local terms energy: -185.928046 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -36.118 flat angles C4'-P-C4' energy: -35.914 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -625.392423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.392423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600466 (E_RNA) where: Base-Base interactions energy: -447.719 where: short stacking energy: -187.007 Base-Backbone interact. energy: -0.073 local terms energy: -177.808885 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -56.332 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: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -642.625124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.625124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.968525 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -189.262 Base-Backbone interact. energy: 0.113 local terms energy: -199.252039 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -590.059791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.059791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744666 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -162.777 Base-Backbone interact. energy: -1.052 local terms energy: -172.685900 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -579.735553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.735553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.104245 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.829 local terms energy: -152.795376 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -45.473 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -527.141193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.141193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621443 (E_RNA) where: Base-Base interactions energy: -381.269 where: short stacking energy: -145.715 Base-Backbone interact. energy: -0.155 local terms energy: -146.197919 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -40.774 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -713.723252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.723252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.505826 (E_RNA) where: Base-Base interactions energy: -495.664 where: short stacking energy: -206.807 Base-Backbone interact. energy: -0.402 local terms energy: -218.439864 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -64.911 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -693.596199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.596199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.957979 (E_RNA) where: Base-Base interactions energy: -495.544 where: short stacking energy: -191.099 Base-Backbone interact. energy: 0.071 local terms energy: -198.484565 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -62.250 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -687.461713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.461713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.928921 (E_RNA) where: Base-Base interactions energy: -488.852 where: short stacking energy: -201.370 Base-Backbone interact. energy: -0.005 local terms energy: -199.072714 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -63.468 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: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -653.892979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.892979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.035536 (E_RNA) where: Base-Base interactions energy: -460.078 where: short stacking energy: -185.132 Base-Backbone interact. energy: 0.617 local terms energy: -194.573982 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -57.923 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: 203 Temperature: 1.100000 Total energy: -646.921476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.921476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.344817 (E_RNA) where: Base-Base interactions energy: -454.795 where: short stacking energy: -184.369 Base-Backbone interact. energy: -0.738 local terms energy: -191.812461 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -40.120 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -56.956 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: 203 Temperature: 1.150000 Total energy: -643.756998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.756998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.931883 (E_RNA) where: Base-Base interactions energy: -453.119 where: short stacking energy: -184.405 Base-Backbone interact. energy: 1.165 local terms energy: -191.978011 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -63.297 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -639.152311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.152311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.717976 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -192.500 Base-Backbone interact. energy: -0.015 local terms energy: -191.913748 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -66.468 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -585.935198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.935198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.483104 (E_RNA) where: Base-Base interactions energy: -418.718 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.872 local terms energy: -166.893887 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -46.943 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: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -592.019354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.019354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698291 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.051 local terms energy: -177.265346 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -47.525 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -538.623793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.172773 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -139.353 Base-Backbone interact. energy: -0.926 local terms energy: -152.713427 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.675 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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -703.097747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.097747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.544281 (E_RNA) where: Base-Base interactions energy: -500.871 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.405 local terms energy: -202.269150 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -29.116 tors. eta vs tors. theta energy: -66.835 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -707.341905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.341905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.334911 (E_RNA) where: Base-Base interactions energy: -485.641 where: short stacking energy: -215.343 Base-Backbone interact. energy: -1.427 local terms energy: -221.267198 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -67.879 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: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -687.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.280652 (E_RNA) where: Base-Base interactions energy: -479.643 where: short stacking energy: -214.570 Base-Backbone interact. energy: -0.040 local terms energy: -208.598209 where: bonds (distance) C4'-P energy: -35.054 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -64.915 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -679.917412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.917412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.361739 (E_RNA) where: Base-Base interactions energy: -469.481 where: short stacking energy: -198.533 Base-Backbone interact. energy: -0.176 local terms energy: -210.704683 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.109 tors. eta vs tors. theta energy: -65.030 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -662.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.227021 (E_RNA) where: Base-Base interactions energy: -474.673 where: short stacking energy: -200.103 Base-Backbone interact. energy: 0.506 local terms energy: -189.059743 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -63.090 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -657.344992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.344992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.141637 (E_RNA) where: Base-Base interactions energy: -453.205 where: short stacking energy: -184.583 Base-Backbone interact. energy: -0.372 local terms energy: -204.565094 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -57.304 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -624.022945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.022945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.304986 (E_RNA) where: Base-Base interactions energy: -446.926 where: short stacking energy: -187.692 Base-Backbone interact. energy: -0.389 local terms energy: -176.989408 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -577.317006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314924 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.504 local terms energy: -165.337714 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.841 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -553.470731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.470731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899502 (E_RNA) where: Base-Base interactions energy: -400.282 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.143 local terms energy: -153.474615 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -43.183 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -594.253142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.450118 (E_RNA) where: Base-Base interactions energy: -430.374 where: short stacking energy: -174.277 Base-Backbone interact. energy: 0.458 local terms energy: -166.533460 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -58.175 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -709.673324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.673324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.096206 (E_RNA) where: Base-Base interactions energy: -494.455 where: short stacking energy: -207.260 Base-Backbone interact. energy: -0.328 local terms energy: -215.312840 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -61.771 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: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -690.777853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.777853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.951832 (E_RNA) where: Base-Base interactions energy: -486.077 where: short stacking energy: -209.648 Base-Backbone interact. energy: 0.737 local terms energy: -205.612065 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -34.809 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -66.048 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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -690.769257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.769257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.209593 (E_RNA) where: Base-Base interactions energy: -490.782 where: short stacking energy: -200.858 Base-Backbone interact. energy: 0.741 local terms energy: -201.169224 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -64.302 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -672.234364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.234364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.508053 (E_RNA) where: Base-Base interactions energy: -460.929 where: short stacking energy: -193.852 Base-Backbone interact. energy: -0.111 local terms energy: -211.468270 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -37.198 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -65.469 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -662.656732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.656732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.404878 (E_RNA) where: Base-Base interactions energy: -468.724 where: short stacking energy: -198.477 Base-Backbone interact. energy: -0.141 local terms energy: -194.539382 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -37.903 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -56.828 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -652.819816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.819816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.217168 (E_RNA) where: Base-Base interactions energy: -458.512 where: short stacking energy: -191.802 Base-Backbone interact. energy: -0.825 local terms energy: -193.880224 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -60.879 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -628.805375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.805375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.337548 (E_RNA) where: Base-Base interactions energy: -434.170 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.696 local terms energy: -194.470683 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -39.981 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -556.397358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.687001 (E_RNA) where: Base-Base interactions energy: -385.792 where: short stacking energy: -157.081 Base-Backbone interact. energy: 0.553 local terms energy: -171.447913 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -550.556979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092577 (E_RNA) where: Base-Base interactions energy: -393.022 where: short stacking energy: -151.011 Base-Backbone interact. energy: -0.506 local terms energy: -157.564092 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -49.945 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: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -592.520854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.520854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.021302 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.712 local terms energy: -184.350427 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -53.985 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -698.799637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.799637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.087508 (E_RNA) where: Base-Base interactions energy: -492.743 where: short stacking energy: -211.747 Base-Backbone interact. energy: -0.749 local terms energy: -205.595435 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -59.395 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: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -692.820106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.820106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.957850 (E_RNA) where: Base-Base interactions energy: -482.004 where: short stacking energy: -193.760 Base-Backbone interact. energy: -0.147 local terms energy: -210.807489 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -63.327 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -673.159720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.159720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.859465 (E_RNA) where: Base-Base interactions energy: -488.985 where: short stacking energy: -196.445 Base-Backbone interact. energy: -0.309 local terms energy: -184.565401 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -57.901 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -675.669426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.669426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.178440 (E_RNA) where: Base-Base interactions energy: -477.017 where: short stacking energy: -199.039 Base-Backbone interact. energy: -0.610 local terms energy: -198.551914 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -650.192215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.192215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.339607 (E_RNA) where: Base-Base interactions energy: -465.416 where: short stacking energy: -202.897 Base-Backbone interact. energy: -0.126 local terms energy: -186.797513 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 2.147 (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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -664.380718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.380718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.907711 (E_RNA) where: Base-Base interactions energy: -461.519 where: short stacking energy: -191.150 Base-Backbone interact. energy: -0.114 local terms energy: -203.275279 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -62.860 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: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -638.967463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.967463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.559536 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -186.098 Base-Backbone interact. energy: -0.101 local terms energy: -185.185050 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -58.686 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: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -574.527790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.926631 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.057 local terms energy: -173.824831 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -47.580 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -575.756468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395358 (E_RNA) where: Base-Base interactions energy: -412.152 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.146 local terms energy: -164.097475 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -41.738 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: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -531.933151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.933151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.686044 (E_RNA) where: Base-Base interactions energy: -373.565 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.824 local terms energy: -158.297487 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -40.988 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -708.920069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.920069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.216394 (E_RNA) where: Base-Base interactions energy: -491.166 where: short stacking energy: -205.965 Base-Backbone interact. energy: -0.160 local terms energy: -217.890086 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -688.494637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.494637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.492239 (E_RNA) where: Base-Base interactions energy: -481.521 where: short stacking energy: -207.696 Base-Backbone interact. energy: -0.939 local terms energy: -207.032508 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -66.275 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -675.835005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.835005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.137329 (E_RNA) where: Base-Base interactions energy: -473.626 where: short stacking energy: -195.563 Base-Backbone interact. energy: -0.083 local terms energy: -203.428417 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -60.769 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -677.853446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.853446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.004726 (E_RNA) where: Base-Base interactions energy: -477.157 where: short stacking energy: -203.983 Base-Backbone interact. energy: -0.094 local terms energy: -200.753570 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -64.951 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -646.448352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.448352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.021868 (E_RNA) where: Base-Base interactions energy: -458.166 where: short stacking energy: -198.388 Base-Backbone interact. energy: -2.165 local terms energy: -186.691660 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -36.699 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -58.018 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -653.294452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.294452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.598766 (E_RNA) where: Base-Base interactions energy: -458.777 where: short stacking energy: -195.665 Base-Backbone interact. energy: 2.977 local terms energy: -197.799527 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -63.481 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -648.590950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.590950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.916565 (E_RNA) where: Base-Base interactions energy: -457.909 where: short stacking energy: -186.422 Base-Backbone interact. energy: -0.188 local terms energy: -190.820226 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -55.231 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: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -581.854904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358436 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.295 local terms energy: -167.186633 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -577.694530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.694530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.877317 (E_RNA) where: Base-Base interactions energy: -434.448 where: short stacking energy: -174.920 Base-Backbone interact. energy: -0.096 local terms energy: -145.333164 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -551.134615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.134615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.706313 (E_RNA) where: Base-Base interactions energy: -397.395 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.321 local terms energy: -153.989902 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -705.137502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.137502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.279356 (E_RNA) where: Base-Base interactions energy: -503.521 where: short stacking energy: -216.052 Base-Backbone interact. energy: -0.045 local terms energy: -201.713411 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -65.470 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -695.178649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.178649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.511831 (E_RNA) where: Base-Base interactions energy: -477.862 where: short stacking energy: -193.893 Base-Backbone interact. energy: -0.010 local terms energy: -217.640251 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -693.461309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.461309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.203184 (E_RNA) where: Base-Base interactions energy: -478.783 where: short stacking energy: -196.993 Base-Backbone interact. energy: -0.003 local terms energy: -215.417248 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -65.359 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -661.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.376256 (E_RNA) where: Base-Base interactions energy: -467.925 where: short stacking energy: -199.544 Base-Backbone interact. energy: -0.632 local terms energy: -193.819666 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -65.008 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -661.687095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.687095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.300618 (E_RNA) where: Base-Base interactions energy: -467.676 where: short stacking energy: -187.189 Base-Backbone interact. energy: -0.038 local terms energy: -194.586770 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -66.972 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -646.645909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.645909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.964884 (E_RNA) where: Base-Base interactions energy: -457.289 where: short stacking energy: -198.012 Base-Backbone interact. energy: -0.046 local terms energy: -189.629398 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -57.157 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -634.236952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.236952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.490878 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.049 local terms energy: -188.146988 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -58.083 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -587.033062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.033062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.748948 (E_RNA) where: Base-Base interactions energy: -429.075 where: short stacking energy: -173.765 Base-Backbone interact. energy: 3.206 local terms energy: -161.880000 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -593.664944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029977 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.420 local terms energy: -166.352208 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.876 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: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -518.758750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.758750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.346347 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -141.026 Base-Backbone interact. energy: 1.010 local terms energy: -154.628850 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -706.119610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.119610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.533179 (E_RNA) where: Base-Base interactions energy: -492.272 where: short stacking energy: -203.878 Base-Backbone interact. energy: -0.098 local terms energy: -214.163514 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -31.254 tors. eta vs tors. theta energy: -60.143 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: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -689.982769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.982769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.757751 (E_RNA) where: Base-Base interactions energy: -485.726 where: short stacking energy: -194.423 Base-Backbone interact. energy: 0.600 local terms energy: -205.632048 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -694.341715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.341715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.619560 (E_RNA) where: Base-Base interactions energy: -479.257 where: short stacking energy: -193.604 Base-Backbone interact. energy: -0.534 local terms energy: -214.828605 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -665.734783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.734783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.573539 (E_RNA) where: Base-Base interactions energy: -460.918 where: short stacking energy: -205.438 Base-Backbone interact. energy: -0.088 local terms energy: -205.567075 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -35.333 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -63.150 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -662.817699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.817699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.363874 (E_RNA) where: Base-Base interactions energy: -465.824 where: short stacking energy: -194.615 Base-Backbone interact. energy: -0.732 local terms energy: -196.807912 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -61.528 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: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -634.514111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.070115 (E_RNA) where: Base-Base interactions energy: -449.397 where: short stacking energy: -182.232 Base-Backbone interact. energy: -0.125 local terms energy: -185.548918 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -57.161 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: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -630.759160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.759160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.939530 (E_RNA) where: Base-Base interactions energy: -450.603 where: short stacking energy: -175.935 Base-Backbone interact. energy: -0.383 local terms energy: -179.953944 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -51.715 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: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -608.110767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.110767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.563401 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -180.069 Base-Backbone interact. energy: -0.375 local terms energy: -171.423461 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -53.829 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: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -584.324350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.711603 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.068 local terms energy: -176.344180 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -52.577 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -554.277249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878383 (E_RNA) where: Base-Base interactions energy: -385.266 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.310 local terms energy: -169.302766 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -42.809 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -706.334310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.334310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.039482 (E_RNA) where: Base-Base interactions energy: -495.716 where: short stacking energy: -197.497 Base-Backbone interact. energy: -0.553 local terms energy: -210.770366 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -45.116 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -59.739 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -690.332674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.332674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.911357 (E_RNA) where: Base-Base interactions energy: -487.674 where: short stacking energy: -195.759 Base-Backbone interact. energy: -0.143 local terms energy: -203.093519 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -59.086 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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -699.733263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.733263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.400930 (E_RNA) where: Base-Base interactions energy: -492.021 where: short stacking energy: -206.448 Base-Backbone interact. energy: -0.112 local terms energy: -208.267909 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -42.668 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -64.670 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -672.097186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.097186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.545861 (E_RNA) where: Base-Base interactions energy: -481.272 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.735 local terms energy: -190.538819 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -64.661 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -651.728876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.728876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.315868 (E_RNA) where: Base-Base interactions energy: -464.157 where: short stacking energy: -194.986 Base-Backbone interact. energy: -0.708 local terms energy: -187.450779 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -64.285 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -634.700781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.700781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.029891 (E_RNA) where: Base-Base interactions energy: -449.399 where: short stacking energy: -195.844 Base-Backbone interact. energy: 1.944 local terms energy: -188.574561 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -57.234 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -625.510462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.510462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.921821 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -176.429 Base-Backbone interact. energy: 1.002 local terms energy: -171.105874 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -54.509 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -606.323682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.511567 (E_RNA) where: Base-Base interactions energy: -432.434 where: short stacking energy: -191.335 Base-Backbone interact. energy: -0.338 local terms energy: -173.739673 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -58.559 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: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -569.456894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.456894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988798 (E_RNA) where: Base-Base interactions energy: -395.270 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.269 local terms energy: -174.450006 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -45.381 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: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -553.898737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.898737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476558 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -149.776 Base-Backbone interact. energy: 0.376 local terms energy: -168.755789 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -45.275 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: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -710.641682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.641682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.474146 (E_RNA) where: Base-Base interactions energy: -497.302 where: short stacking energy: -194.882 Base-Backbone interact. energy: -0.412 local terms energy: -213.760474 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -59.376 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -701.036652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.036652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.765327 (E_RNA) where: Base-Base interactions energy: -487.789 where: short stacking energy: -218.116 Base-Backbone interact. energy: -0.158 local terms energy: -213.818504 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -64.892 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: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -679.781176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.781176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.430472 (E_RNA) where: Base-Base interactions energy: -470.075 where: short stacking energy: -187.162 Base-Backbone interact. energy: -0.065 local terms energy: -210.290445 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -57.598 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -656.618580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.618580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.813374 (E_RNA) where: Base-Base interactions energy: -461.696 where: short stacking energy: -193.801 Base-Backbone interact. energy: -0.082 local terms energy: -195.035422 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -62.708 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -634.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.936452 (E_RNA) where: Base-Base interactions energy: -438.248 where: short stacking energy: -177.823 Base-Backbone interact. energy: -0.263 local terms energy: -196.425797 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -53.654 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: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -637.535381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.535381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.670562 (E_RNA) where: Base-Base interactions energy: -455.555 where: short stacking energy: -183.561 Base-Backbone interact. energy: -1.048 local terms energy: -181.067641 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -34.647 flat angles C4'-P-C4' energy: -38.764 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -57.197 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: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -620.437647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.437647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.528255 (E_RNA) where: Base-Base interactions energy: -441.379 where: short stacking energy: -188.657 Base-Backbone interact. energy: -0.432 local terms energy: -179.716569 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -612.635176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.635176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.228113 (E_RNA) where: Base-Base interactions energy: -441.301 where: short stacking energy: -183.747 Base-Backbone interact. energy: 0.077 local terms energy: -172.003779 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -34.211 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -53.916 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: 211 Temperature: 1.300000 Total energy: -577.886688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.886688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469548 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -165.479 Base-Backbone interact. energy: 1.378 local terms energy: -178.364346 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -539.850386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.850386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.420368 (E_RNA) where: Base-Base interactions energy: -386.991 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.097 local terms energy: -153.332635 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -709.117809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.117809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.209413 (E_RNA) where: Base-Base interactions energy: -490.780 where: short stacking energy: -205.638 Base-Backbone interact. energy: 0.851 local terms energy: -219.280514 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -43.055 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -64.780 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -701.683657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.683657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.832020 (E_RNA) where: Base-Base interactions energy: -483.845 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.819 local terms energy: -217.168191 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -63.211 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: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -675.410433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.410433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.898223 (E_RNA) where: Base-Base interactions energy: -473.876 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.117 local terms energy: -201.905020 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -36.089 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -59.254 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: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -676.681592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.681592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.204576 (E_RNA) where: Base-Base interactions energy: -473.546 where: short stacking energy: -210.037 Base-Backbone interact. energy: -0.100 local terms energy: -203.559207 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -65.236 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -664.660308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.660308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.004276 (E_RNA) where: Base-Base interactions energy: -458.207 where: short stacking energy: -201.610 Base-Backbone interact. energy: -0.285 local terms energy: -206.513028 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -57.845 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: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -625.474249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.474249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.842618 (E_RNA) where: Base-Base interactions energy: -444.703 where: short stacking energy: -187.258 Base-Backbone interact. energy: 0.151 local terms energy: -181.289943 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -56.186 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: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -638.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.525443 (E_RNA) where: Base-Base interactions energy: -462.875 where: short stacking energy: -195.524 Base-Backbone interact. energy: -0.114 local terms energy: -175.536786 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -55.829 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: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -607.435812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.435812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.829262 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -169.802 Base-Backbone interact. energy: 0.992 local terms energy: -180.975803 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -577.683336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.826449 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.279 local terms energy: -161.339228 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -48.158 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: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -590.625613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.625613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138470 (E_RNA) where: Base-Base interactions energy: -411.027 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.705 local terms energy: -179.407132 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -38.677 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -53.994 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: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -698.388187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.388187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.889348 (E_RNA) where: Base-Base interactions energy: -489.787 where: short stacking energy: -209.911 Base-Backbone interact. energy: -0.062 local terms energy: -209.039871 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -62.585 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -700.029455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.029455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.630143 (E_RNA) where: Base-Base interactions energy: -492.090 where: short stacking energy: -206.552 Base-Backbone interact. energy: -0.037 local terms energy: -208.503599 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -66.492 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: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -680.303053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.303053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.643647 (E_RNA) where: Base-Base interactions energy: -485.878 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.003 local terms energy: -194.762506 where: bonds (distance) C4'-P energy: -36.282 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -60.437 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -672.628972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.628972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.089996 (E_RNA) where: Base-Base interactions energy: -471.201 where: short stacking energy: -205.572 Base-Backbone interact. energy: -0.004 local terms energy: -201.884805 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -65.801 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: 213 Temperature: 1.100000 Total energy: -657.109749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.284494 (E_RNA) where: Base-Base interactions energy: -470.899 where: short stacking energy: -192.445 Base-Backbone interact. energy: -0.613 local terms energy: -186.772499 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -60.035 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: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -649.123986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.123986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.408080 (E_RNA) where: Base-Base interactions energy: -459.650 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.662 local terms energy: -189.096676 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -59.349 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: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -610.631238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.631238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271867 (E_RNA) where: Base-Base interactions energy: -441.864 where: short stacking energy: -182.911 Base-Backbone interact. energy: -0.193 local terms energy: -169.215123 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -51.247 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: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -624.989601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.989601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.470383 (E_RNA) where: Base-Base interactions energy: -451.098 where: short stacking energy: -191.359 Base-Backbone interact. energy: -0.055 local terms energy: -174.317956 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -60.630 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: 213 Temperature: 1.300000 Total energy: -574.499242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.499242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279847 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.436 local terms energy: -171.773836 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.609 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: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -557.323486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.481439 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.029 local terms energy: -150.619627 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -46.562 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -703.358335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.358335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.990563 (E_RNA) where: Base-Base interactions energy: -489.359 where: short stacking energy: -213.289 Base-Backbone interact. energy: 0.065 local terms energy: -214.696574 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -30.976 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -692.813881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.813881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.172811 (E_RNA) where: Base-Base interactions energy: -493.714 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.032 local terms energy: -199.426352 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -43.458 flat angles P-C4'-P energy: -30.044 tors. eta vs tors. theta energy: -61.164 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -684.909707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.909707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.791920 (E_RNA) where: Base-Base interactions energy: -471.803 where: short stacking energy: -196.428 Base-Backbone interact. energy: -0.099 local terms energy: -213.889466 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -36.667 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -62.837 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -666.913972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.913972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.092981 (E_RNA) where: Base-Base interactions energy: -474.978 where: short stacking energy: -191.299 Base-Backbone interact. energy: -0.588 local terms energy: -192.527411 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -39.057 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -57.921 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -673.211308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.211308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.005080 (E_RNA) where: Base-Base interactions energy: -483.185 where: short stacking energy: -208.312 Base-Backbone interact. energy: -0.025 local terms energy: -190.795171 where: bonds (distance) C4'-P energy: -35.534 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -625.645825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.645825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.919942 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -189.439 Base-Backbone interact. energy: -0.073 local terms energy: -184.228371 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -57.263 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -653.637925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.637925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.231263 (E_RNA) where: Base-Base interactions energy: -456.890 where: short stacking energy: -186.332 Base-Backbone interact. energy: -0.196 local terms energy: -197.145471 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -35.226 flat angles C4'-P-C4' energy: -38.276 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -56.520 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -596.011172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.011172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.493602 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -168.672 Base-Backbone interact. energy: 1.320 local terms energy: -183.852881 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -53.003 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: 214 Temperature: 1.300000 Total energy: -568.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900354 (E_RNA) where: Base-Base interactions energy: -414.502 where: short stacking energy: -160.452 Base-Backbone interact. energy: -0.132 local terms energy: -155.266157 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -44.135 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -565.493937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.493937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.019760 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.121 local terms energy: -159.930826 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -28.607 tors. eta vs tors. theta energy: -50.056 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -697.434636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.434636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.685807 (E_RNA) where: Base-Base interactions energy: -486.249 where: short stacking energy: -204.925 Base-Backbone interact. energy: -0.612 local terms energy: -210.824387 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -60.674 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: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -698.687520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.687520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.956700 (E_RNA) where: Base-Base interactions energy: -487.953 where: short stacking energy: -197.698 Base-Backbone interact. energy: -0.002 local terms energy: -211.001561 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -65.331 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: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -683.786697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.786697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.050164 (E_RNA) where: Base-Base interactions energy: -479.536 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.640 local terms energy: -203.874392 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -58.806 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -665.198632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.198632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.297711 (E_RNA) where: Base-Base interactions energy: -468.813 where: short stacking energy: -195.773 Base-Backbone interact. energy: -0.040 local terms energy: -196.444494 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -64.773 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -655.305743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.305743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.607460 (E_RNA) where: Base-Base interactions energy: -462.855 where: short stacking energy: -192.460 Base-Backbone interact. energy: 0.483 local terms energy: -193.235987 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -60.607 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: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -646.772697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.772697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.603268 (E_RNA) where: Base-Base interactions energy: -465.114 where: short stacking energy: -194.880 Base-Backbone interact. energy: -0.023 local terms energy: -182.466875 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -62.680 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -612.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.707925 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -175.213 Base-Backbone interact. energy: -0.044 local terms energy: -189.833797 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -54.275 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: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -592.597843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.597843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454281 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -169.921 Base-Backbone interact. energy: 1.018 local terms energy: -176.253748 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -567.477098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.477098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583812 (E_RNA) where: Base-Base interactions energy: -393.154 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.631 local terms energy: -174.799120 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -51.959 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -556.900161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.359103 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -157.680 Base-Backbone interact. energy: 0.682 local terms energy: -162.384419 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -42.029 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -710.043652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.043652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.553976 (E_RNA) where: Base-Base interactions energy: -499.816 where: short stacking energy: -195.655 Base-Backbone interact. energy: -0.016 local terms energy: -210.721994 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -33.409 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -63.249 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -684.059458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.059458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.131355 (E_RNA) where: Base-Base interactions energy: -483.148 where: short stacking energy: -206.309 Base-Backbone interact. energy: -0.134 local terms energy: -200.849871 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -60.207 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -688.058606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.058606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.666276 (E_RNA) where: Base-Base interactions energy: -479.323 where: short stacking energy: -197.594 Base-Backbone interact. energy: -0.363 local terms energy: -208.980636 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -38.346 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -61.804 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -662.602165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.602165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.859184 (E_RNA) where: Base-Base interactions energy: -458.459 where: short stacking energy: -184.959 Base-Backbone interact. energy: -0.669 local terms energy: -203.731669 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -60.835 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: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -667.149832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.149832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.024513 (E_RNA) where: Base-Base interactions energy: -480.007 where: short stacking energy: -197.160 Base-Backbone interact. energy: -0.201 local terms energy: -187.816371 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -57.050 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -637.909488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.909488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.042972 (E_RNA) where: Base-Base interactions energy: -454.318 where: short stacking energy: -180.975 Base-Backbone interact. energy: -0.038 local terms energy: -184.686965 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -55.879 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -612.280344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.280344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.947294 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -174.076 Base-Backbone interact. energy: -0.008 local terms energy: -190.675352 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -587.564522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.786325 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.616 local terms energy: -177.726027 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -41.153 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -48.621 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -558.370564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828551 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.652 local terms energy: -145.610050 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -550.586939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.586939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.418841 (E_RNA) where: Base-Base interactions energy: -396.184 where: short stacking energy: -153.654 Base-Backbone interact. energy: 0.361 local terms energy: -155.595620 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -37.425 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: 217 Temperature: 0.900000 Total energy: -701.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.394434 (E_RNA) where: Base-Base interactions energy: -495.747 where: short stacking energy: -202.778 Base-Backbone interact. energy: -0.196 local terms energy: -206.451536 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -686.432817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.432817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.709357 (E_RNA) where: Base-Base interactions energy: -479.579 where: short stacking energy: -207.100 Base-Backbone interact. energy: -0.126 local terms energy: -207.004305 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -65.302 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: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -682.448233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.448233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.066084 (E_RNA) where: Base-Base interactions energy: -485.654 where: short stacking energy: -201.481 Base-Backbone interact. energy: -1.467 local terms energy: -195.944854 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -60.477 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -680.954526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.954526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.352172 (E_RNA) where: Base-Base interactions energy: -477.419 where: short stacking energy: -202.178 Base-Backbone interact. energy: -0.073 local terms energy: -203.860168 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -65.640 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -670.437898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.437898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.822684 (E_RNA) where: Base-Base interactions energy: -476.363 where: short stacking energy: -191.759 Base-Backbone interact. energy: -0.410 local terms energy: -194.049803 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -59.649 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: 217 Temperature: 1.150000 Total energy: -649.930930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.930930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.278649 (E_RNA) where: Base-Base interactions energy: -451.970 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.079 local terms energy: -198.229764 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -62.202 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -596.249410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.249410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158704 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -167.140 Base-Backbone interact. energy: 0.008 local terms energy: -174.262305 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -50.585 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -596.475771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.475771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.587709 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.716 local terms energy: -171.938747 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -568.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.958336 (E_RNA) where: Base-Base interactions energy: -402.421 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.245 local terms energy: -166.291592 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -44.373 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: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -543.730040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.730040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.685204 (E_RNA) where: Base-Base interactions energy: -386.290 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.100 local terms energy: -158.294918 where: bonds (distance) C4'-P energy: -36.992 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -698.141578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.141578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.177412 (E_RNA) where: Base-Base interactions energy: -503.486 where: short stacking energy: -204.439 Base-Backbone interact. energy: -0.194 local terms energy: -195.498023 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -33.012 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -700.459719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.459719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.111942 (E_RNA) where: Base-Base interactions energy: -487.302 where: short stacking energy: -199.337 Base-Backbone interact. energy: -0.233 local terms energy: -213.576784 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -32.737 tors. eta vs tors. theta energy: -60.815 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -674.738721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.738721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.039847 (E_RNA) where: Base-Base interactions energy: -475.518 where: short stacking energy: -195.088 Base-Backbone interact. energy: -0.169 local terms energy: -199.352767 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -60.044 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: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -665.197586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.197586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.791420 (E_RNA) where: Base-Base interactions energy: -472.220 where: short stacking energy: -199.917 Base-Backbone interact. energy: -0.014 local terms energy: -193.556744 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -62.268 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: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -642.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.279123 (E_RNA) where: Base-Base interactions energy: -456.616 where: short stacking energy: -166.943 Base-Backbone interact. energy: -0.293 local terms energy: -186.369749 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -51.587 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: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -648.735904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.735904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.312099 (E_RNA) where: Base-Base interactions energy: -452.879 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.605 local terms energy: -195.827378 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -61.765 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -587.660818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.660818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.933298 (E_RNA) where: Base-Base interactions energy: -413.446 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.099 local terms energy: -174.387828 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -45.219 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -587.366638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.996517 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.014 local terms energy: -172.409416 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -37.094 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.721 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: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -570.666368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.666368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089501 (E_RNA) where: Base-Base interactions energy: -393.000 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.027 local terms energy: -178.062304 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -37.899 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -53.913 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: 218 Temperature: 1.350000 Total energy: -545.066679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.380996 (E_RNA) where: Base-Base interactions energy: -385.618 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.390 local terms energy: -159.373656 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -701.164098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.164098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.296059 (E_RNA) where: Base-Base interactions energy: -493.665 where: short stacking energy: -203.702 Base-Backbone interact. energy: -0.062 local terms energy: -207.569838 where: bonds (distance) C4'-P energy: -35.504 bonds (distance) P-C4' energy: -35.949 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -63.719 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -688.554043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.554043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.979303 (E_RNA) where: Base-Base interactions energy: -493.350 where: short stacking energy: -206.973 Base-Backbone interact. energy: -0.286 local terms energy: -195.343867 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -685.825927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.825927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.009085 (E_RNA) where: Base-Base interactions energy: -478.200 where: short stacking energy: -208.235 Base-Backbone interact. energy: -2.437 local terms energy: -205.372409 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -65.605 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -679.470281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.470281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.865458 (E_RNA) where: Base-Base interactions energy: -474.807 where: short stacking energy: -202.189 Base-Backbone interact. energy: -0.042 local terms energy: -205.017047 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -62.453 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -648.124500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.124500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.583820 (E_RNA) where: Base-Base interactions energy: -447.727 where: short stacking energy: -185.233 Base-Backbone interact. energy: -0.090 local terms energy: -200.766779 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -637.579978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.579978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.332376 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -185.743 Base-Backbone interact. energy: -0.036 local terms energy: -197.307469 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -585.803863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.803863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.666124 (E_RNA) where: Base-Base interactions energy: -421.551 where: short stacking energy: -162.871 Base-Backbone interact. energy: 1.373 local terms energy: -167.488066 where: bonds (distance) C4'-P energy: -34.580 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -603.964212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.229743 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.122 local terms energy: -183.396073 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -34.714 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -54.326 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -577.132178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.132178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223556 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -163.583 Base-Backbone interact. energy: -0.612 local terms energy: -169.481518 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -579.842437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.333128 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.517 local terms energy: -172.335484 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -703.142210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.142210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.339820 (E_RNA) where: Base-Base interactions energy: -491.676 where: short stacking energy: -200.440 Base-Backbone interact. energy: -0.833 local terms energy: -210.830462 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -46.379 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -59.654 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -682.908982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.908982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.021946 (E_RNA) where: Base-Base interactions energy: -472.153 where: short stacking energy: -203.583 Base-Backbone interact. energy: -1.276 local terms energy: -209.592844 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -62.556 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -682.966963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.966963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.468149 (E_RNA) where: Base-Base interactions energy: -476.090 where: short stacking energy: -199.086 Base-Backbone interact. energy: 0.932 local terms energy: -208.310305 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -39.656 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -677.782835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.782835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.642793 (E_RNA) where: Base-Base interactions energy: -470.521 where: short stacking energy: -197.005 Base-Backbone interact. energy: -0.226 local terms energy: -207.896079 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -37.343 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -31.640 tors. eta vs tors. theta energy: -62.342 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: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -640.250686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.250686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.587427 (E_RNA) where: Base-Base interactions energy: -451.942 where: short stacking energy: -184.659 Base-Backbone interact. energy: 0.624 local terms energy: -189.269810 where: bonds (distance) C4'-P energy: -35.669 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -655.529959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.529959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.822082 (E_RNA) where: Base-Base interactions energy: -469.726 where: short stacking energy: -204.358 Base-Backbone interact. energy: 1.085 local terms energy: -187.180861 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -58.082 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: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -642.192257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.192257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.793049 (E_RNA) where: Base-Base interactions energy: -450.885 where: short stacking energy: -191.331 Base-Backbone interact. energy: -0.012 local terms energy: -191.896700 where: bonds (distance) C4'-P energy: -34.626 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -57.517 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -597.831211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.426649 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -173.270 Base-Backbone interact. energy: -0.113 local terms energy: -159.755615 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -52.155 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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -585.394182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723464 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -167.277 Base-Backbone interact. energy: -0.385 local terms energy: -160.111494 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -588.304155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.304155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.837665 (E_RNA) where: Base-Base interactions energy: -419.480 where: short stacking energy: -175.721 Base-Backbone interact. energy: -0.268 local terms energy: -169.090099 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -57.908 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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -710.614163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.614163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.037924 (E_RNA) where: Base-Base interactions energy: -501.461 where: short stacking energy: -219.557 Base-Backbone interact. energy: -0.003 local terms energy: -209.574354 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -66.576 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: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -686.140932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.140932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.825914 (E_RNA) where: Base-Base interactions energy: -484.616 where: short stacking energy: -196.961 Base-Backbone interact. energy: -0.013 local terms energy: -202.196887 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -64.595 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: 221 Temperature: 1.000000 Total energy: -678.518576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.518576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.667752 (E_RNA) where: Base-Base interactions energy: -484.629 where: short stacking energy: -204.395 Base-Backbone interact. energy: -0.269 local terms energy: -193.769781 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -58.073 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: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -656.764900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.764900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.957869 (E_RNA) where: Base-Base interactions energy: -459.005 where: short stacking energy: -191.747 Base-Backbone interact. energy: -0.052 local terms energy: -197.900687 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -58.816 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: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -653.228532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.228532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.876974 (E_RNA) where: Base-Base interactions energy: -464.095 where: short stacking energy: -186.371 Base-Backbone interact. energy: -0.180 local terms energy: -189.601759 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -645.963937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.963937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.124554 (E_RNA) where: Base-Base interactions energy: -465.954 where: short stacking energy: -192.447 Base-Backbone interact. energy: -0.318 local terms energy: -179.852169 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -59.596 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: 6 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -621.424690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.424690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.403476 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -176.943 Base-Backbone interact. energy: -0.779 local terms energy: -183.478494 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -58.337 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -605.739808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.739808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.178956 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -178.726 Base-Backbone interact. energy: -0.208 local terms energy: -182.272217 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -52.822 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -584.277632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.277632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775307 (E_RNA) where: Base-Base interactions energy: -424.393 where: short stacking energy: -174.864 Base-Backbone interact. energy: -0.245 local terms energy: -160.137908 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -36.648 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -615.715647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.715647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.265752 (E_RNA) where: Base-Base interactions energy: -434.087 where: short stacking energy: -193.199 Base-Backbone interact. energy: -0.037 local terms energy: -182.141712 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -64.039 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -712.674879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.674879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.836769 (E_RNA) where: Base-Base interactions energy: -501.393 where: short stacking energy: -215.648 Base-Backbone interact. energy: -0.090 local terms energy: -211.353043 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -64.318 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: 222 Temperature: 0.950000 Total energy: -691.649687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.649687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.856626 (E_RNA) where: Base-Base interactions energy: -480.589 where: short stacking energy: -205.505 Base-Backbone interact. energy: 1.778 local terms energy: -213.045652 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -675.936641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.936641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.010228 (E_RNA) where: Base-Base interactions energy: -475.211 where: short stacking energy: -184.268 Base-Backbone interact. energy: -0.248 local terms energy: -200.551120 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -61.925 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -667.041256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.041256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.391836 (E_RNA) where: Base-Base interactions energy: -467.199 where: short stacking energy: -181.044 Base-Backbone interact. energy: 1.298 local terms energy: -202.490500 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -647.900755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.900755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.726762 (E_RNA) where: Base-Base interactions energy: -465.456 where: short stacking energy: -200.247 Base-Backbone interact. energy: 0.063 local terms energy: -183.333736 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -55.424 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: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -633.407760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.407760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.591265 (E_RNA) where: Base-Base interactions energy: -452.163 where: short stacking energy: -192.153 Base-Backbone interact. energy: -0.680 local terms energy: -180.747806 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -56.395 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: 222 Temperature: 1.200000 Total energy: -627.287552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.287552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.345382 (E_RNA) where: Base-Base interactions energy: -454.001 where: short stacking energy: -184.541 Base-Backbone interact. energy: -0.589 local terms energy: -173.755003 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -58.894 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: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -611.645842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.645842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.118609 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.454 local terms energy: -174.904878 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -54.358 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -597.036385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.141500 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.140 local terms energy: -175.601539 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -56.172 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -570.363615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819061 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.178 local terms energy: -166.035097 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -50.320 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: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -714.024997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.024997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.777283 (E_RNA) where: Base-Base interactions energy: -501.576 where: short stacking energy: -205.007 Base-Backbone interact. energy: -2.580 local terms energy: -210.621301 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -675.090231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.090231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.305011 (E_RNA) where: Base-Base interactions energy: -481.589 where: short stacking energy: -197.011 Base-Backbone interact. energy: -0.061 local terms energy: -193.654733 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -62.541 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -679.454719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.454719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.610289 (E_RNA) where: Base-Base interactions energy: -480.507 where: short stacking energy: -203.268 Base-Backbone interact. energy: -0.199 local terms energy: -198.904237 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -650.126489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.126489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.494454 (E_RNA) where: Base-Base interactions energy: -457.462 where: short stacking energy: -187.844 Base-Backbone interact. energy: -0.005 local terms energy: -193.027374 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -56.460 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: 223 Temperature: 1.100000 Total energy: -665.297174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.297174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.566941 (E_RNA) where: Base-Base interactions energy: -472.245 where: short stacking energy: -209.095 Base-Backbone interact. energy: -0.010 local terms energy: -193.312327 where: bonds (distance) C4'-P energy: -35.638 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -60.873 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: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -632.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.768331 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -175.450 Base-Backbone interact. energy: 2.071 local terms energy: -199.409072 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -58.623 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: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -621.620186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.620186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187296 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.011 local terms energy: -189.253781 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -596.514595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043414 (E_RNA) where: Base-Base interactions energy: -426.407 where: short stacking energy: -172.193 Base-Backbone interact. energy: 1.200 local terms energy: -171.836192 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -52.771 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: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -596.391449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.391449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943693 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -192.658 Base-Backbone interact. energy: -0.222 local terms energy: -164.215277 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -57.536 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -590.705647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.699506 (E_RNA) where: Base-Base interactions energy: -427.386 where: short stacking energy: -175.867 Base-Backbone interact. energy: -0.723 local terms energy: -164.590817 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -709.341354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.341354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.487362 (E_RNA) where: Base-Base interactions energy: -487.272 where: short stacking energy: -215.028 Base-Backbone interact. energy: -0.351 local terms energy: -221.864762 where: bonds (distance) C4'-P energy: -36.882 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -66.593 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -698.306932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.306932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.694627 (E_RNA) where: Base-Base interactions energy: -486.872 where: short stacking energy: -202.822 Base-Backbone interact. energy: 0.025 local terms energy: -211.847866 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -63.386 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -673.374470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.374470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.726855 (E_RNA) where: Base-Base interactions energy: -467.699 where: short stacking energy: -196.930 Base-Backbone interact. energy: -0.568 local terms energy: -205.459806 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -63.606 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -673.904944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.904944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.229451 (E_RNA) where: Base-Base interactions energy: -466.193 where: short stacking energy: -201.357 Base-Backbone interact. energy: -0.007 local terms energy: -208.029708 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -58.937 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 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: -676.197882 (E_RNA) where: Base-Base interactions energy: -472.151 where: short stacking energy: -188.817 Base-Backbone interact. energy: -0.582 local terms energy: -203.464873 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -635.276365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.276365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.615709 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -178.595 Base-Backbone interact. energy: -1.095 local terms energy: -198.144269 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -57.087 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -613.259814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.259814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.671764 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -189.285 Base-Backbone interact. energy: -0.014 local terms energy: -186.726867 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -594.555742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.555742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927824 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.205 local terms energy: -181.467772 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -591.052427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.052427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619372 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.039 local terms energy: -174.459029 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -35.762 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -53.523 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -565.951385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.951385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617689 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.034 local terms energy: -182.566573 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -52.507 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: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -696.916263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.916263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.099099 (E_RNA) where: Base-Base interactions energy: -502.084 where: short stacking energy: -201.739 Base-Backbone interact. energy: -0.136 local terms energy: -194.878645 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -39.433 flat angles P-C4'-P energy: -30.353 tors. eta vs tors. theta energy: -56.562 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -705.836045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.836045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.800122 (E_RNA) where: Base-Base interactions energy: -496.885 where: short stacking energy: -203.467 Base-Backbone interact. energy: -0.235 local terms energy: -209.680194 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -64.082 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -677.970198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.970198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.420677 (E_RNA) where: Base-Base interactions energy: -476.299 where: short stacking energy: -196.938 Base-Backbone interact. energy: -0.109 local terms energy: -202.012214 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -685.865384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.865384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.374297 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -196.694 Base-Backbone interact. energy: -1.206 local terms energy: -208.125321 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -46.687 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -667.386109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.386109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.847428 (E_RNA) where: Base-Base interactions energy: -464.746 where: short stacking energy: -203.253 Base-Backbone interact. energy: -0.030 local terms energy: -203.071179 where: bonds (distance) C4'-P energy: -35.787 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -62.480 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -633.937277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.937277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.376168 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -178.284 Base-Backbone interact. energy: -0.020 local terms energy: -197.660824 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -36.521 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -58.301 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -650.197404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.197404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.841888 (E_RNA) where: Base-Base interactions energy: -459.485 where: short stacking energy: -193.547 Base-Backbone interact. energy: -0.013 local terms energy: -191.343388 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -36.983 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -60.067 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -594.008690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.527787 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.220 local terms energy: -161.577991 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -583.668398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.328014 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.231 local terms energy: -170.109074 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.127 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: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -590.819330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.819330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.222817 (E_RNA) where: Base-Base interactions energy: -423.297 where: short stacking energy: -175.479 Base-Backbone interact. energy: -0.210 local terms energy: -168.716042 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -55.699 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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -709.265259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.265259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.321020 (E_RNA) where: Base-Base interactions energy: -490.879 where: short stacking energy: -206.235 Base-Backbone interact. energy: -0.067 local terms energy: -218.374786 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -60.103 Dist. restrs. and SS energy: 0.056 (S_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: 226 Temperature: 0.950000 Total energy: -699.906280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.906280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.302896 (E_RNA) where: Base-Base interactions energy: -494.445 where: short stacking energy: -192.853 Base-Backbone interact. energy: -0.019 local terms energy: -205.838465 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -40.960 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -60.737 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -682.070703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.070703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.822596 (E_RNA) where: Base-Base interactions energy: -477.992 where: short stacking energy: -185.271 Base-Backbone interact. energy: -0.020 local terms energy: -204.810683 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -62.237 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: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -667.399161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.399161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.793679 (E_RNA) where: Base-Base interactions energy: -457.523 where: short stacking energy: -181.991 Base-Backbone interact. energy: -0.110 local terms energy: -210.160339 where: bonds (distance) C4'-P energy: -39.854 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -58.788 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: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -656.788255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.788255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.245246 (E_RNA) where: Base-Base interactions energy: -467.522 where: short stacking energy: -197.031 Base-Backbone interact. energy: -0.038 local terms energy: -189.684524 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -44.524 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -654.309005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.309005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.117605 (E_RNA) where: Base-Base interactions energy: -461.077 where: short stacking energy: -187.939 Base-Backbone interact. energy: 1.549 local terms energy: -195.588717 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -41.753 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -55.356 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -612.112041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.112041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.637481 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -185.582 Base-Backbone interact. energy: -0.082 local terms energy: -176.678350 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -55.153 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -603.587659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.201843 (E_RNA) where: Base-Base interactions energy: -436.497 where: short stacking energy: -176.494 Base-Backbone interact. energy: 0.373 local terms energy: -168.078372 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -53.804 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: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -532.643019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.643019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.620365 (E_RNA) where: Base-Base interactions energy: -374.912 where: short stacking energy: -146.975 Base-Backbone interact. energy: 1.253 local terms energy: -159.960780 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -39.133 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -44.814 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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -552.099513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.099513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.658538 (E_RNA) where: Base-Base interactions energy: -386.895 where: short stacking energy: -156.923 Base-Backbone interact. energy: 0.066 local terms energy: -165.829012 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -707.463221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.463221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.653038 (E_RNA) where: Base-Base interactions energy: -494.975 where: short stacking energy: -214.127 Base-Backbone interact. energy: -0.371 local terms energy: -212.307141 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -63.221 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: 4 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -702.319466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.319466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.522058 (E_RNA) where: Base-Base interactions energy: -483.754 where: short stacking energy: -200.786 Base-Backbone interact. energy: -0.927 local terms energy: -217.840863 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -62.088 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: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -692.337348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.337348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.440346 (E_RNA) where: Base-Base interactions energy: -487.386 where: short stacking energy: -197.789 Base-Backbone interact. energy: -0.360 local terms energy: -204.693651 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -63.454 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: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -668.543436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.543436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.777834 (E_RNA) where: Base-Base interactions energy: -466.962 where: short stacking energy: -187.770 Base-Backbone interact. energy: -0.618 local terms energy: -202.197504 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -58.603 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -643.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.249023 (E_RNA) where: Base-Base interactions energy: -460.477 where: short stacking energy: -195.310 Base-Backbone interact. energy: -0.290 local terms energy: -183.482336 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -55.768 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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -650.672885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.672885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.093785 (E_RNA) where: Base-Base interactions energy: -457.409 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.230 local terms energy: -193.454569 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -58.820 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: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -620.779877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.779877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.231132 (E_RNA) where: Base-Base interactions energy: -448.738 where: short stacking energy: -173.885 Base-Backbone interact. energy: -0.081 local terms energy: -172.411563 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -57.606 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -585.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.628562 (E_RNA) where: Base-Base interactions energy: -425.326 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.255 local terms energy: -160.048093 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -562.494447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.952328 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -152.259 Base-Backbone interact. energy: -1.000 local terms energy: -164.106749 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -594.497832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.797419 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.467 local terms energy: -178.315976 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -34.285 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -54.449 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -695.726850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.726850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.087954 (E_RNA) where: Base-Base interactions energy: -478.626 where: short stacking energy: -184.312 Base-Backbone interact. energy: -2.322 local terms energy: -215.140015 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -63.086 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: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -683.370080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.370080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.350470 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -193.327 Base-Backbone interact. energy: -0.149 local terms energy: -209.023465 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -59.312 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -677.969239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.969239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.511480 (E_RNA) where: Base-Base interactions energy: -472.006 where: short stacking energy: -201.598 Base-Backbone interact. energy: -0.046 local terms energy: -206.459069 where: bonds (distance) C4'-P energy: -37.839 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -58.990 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -675.005353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.005353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.495172 (E_RNA) where: Base-Base interactions energy: -480.680 where: short stacking energy: -199.960 Base-Backbone interact. energy: -0.010 local terms energy: -194.805195 where: bonds (distance) C4'-P energy: -35.109 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -61.404 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -662.031497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.031497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.177045 (E_RNA) where: Base-Base interactions energy: -462.669 where: short stacking energy: -194.724 Base-Backbone interact. energy: -0.206 local terms energy: -199.301716 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -60.052 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -654.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.891959 (E_RNA) where: Base-Base interactions energy: -460.197 where: short stacking energy: -193.840 Base-Backbone interact. energy: -0.018 local terms energy: -194.676659 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -592.183168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444626 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -170.758 Base-Backbone interact. energy: 0.167 local terms energy: -162.582499 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -49.833 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: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -605.138169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.138169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.525958 (E_RNA) where: Base-Base interactions energy: -421.013 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.321 local terms energy: -184.192772 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -59.063 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -577.306269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.306269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803968 (E_RNA) where: Base-Base interactions energy: -422.286 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.640 local terms energy: -154.878187 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -48.520 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: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -567.199616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.199616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790795 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -154.603 Base-Backbone interact. energy: 1.176 local terms energy: -175.280734 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -52.503 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -696.913246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.913246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.405436 (E_RNA) where: Base-Base interactions energy: -489.014 where: short stacking energy: -198.698 Base-Backbone interact. energy: -0.068 local terms energy: -208.322871 where: bonds (distance) C4'-P energy: -38.727 bonds (distance) P-C4' energy: -38.856 flat angles C4'-P-C4' energy: -38.407 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -61.889 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: 229 Temperature: 0.950000 Total energy: -688.899426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.899426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.456131 (E_RNA) where: Base-Base interactions energy: -484.539 where: short stacking energy: -193.841 Base-Backbone interact. energy: -1.856 local terms energy: -203.061018 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -61.542 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -670.306517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.306517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.702160 (E_RNA) where: Base-Base interactions energy: -472.651 where: short stacking energy: -195.012 Base-Backbone interact. energy: -0.179 local terms energy: -197.872725 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -60.897 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -676.043697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.043697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.201272 (E_RNA) where: Base-Base interactions energy: -470.557 where: short stacking energy: -195.880 Base-Backbone interact. energy: -0.626 local terms energy: -205.018218 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -39.224 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -64.913 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -670.879567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.879567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.526001 (E_RNA) where: Base-Base interactions energy: -458.367 where: short stacking energy: -196.693 Base-Backbone interact. energy: -0.011 local terms energy: -213.148823 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -648.439565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.439565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.654202 (E_RNA) where: Base-Base interactions energy: -455.550 where: short stacking energy: -193.476 Base-Backbone interact. energy: -0.405 local terms energy: -193.699256 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -59.208 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -629.205456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.205456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.074579 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -178.454 Base-Backbone interact. energy: 1.424 local terms energy: -189.726855 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -37.765 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -620.047065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.047065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.038766 (E_RNA) where: Base-Base interactions energy: -462.216 where: short stacking energy: -184.259 Base-Backbone interact. energy: 0.155 local terms energy: -158.977569 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -550.254784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.254784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.057833 (E_RNA) where: Base-Base interactions energy: -375.205 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.156 local terms energy: -175.696495 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -50.470 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -527.796697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.796697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.108400 (E_RNA) where: Base-Base interactions energy: -380.732 where: short stacking energy: -148.553 Base-Backbone interact. energy: 3.499 local terms energy: -150.875650 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -40.880 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -695.501288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.501288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.080194 (E_RNA) where: Base-Base interactions energy: -485.137 where: short stacking energy: -193.276 Base-Backbone interact. energy: -0.719 local terms energy: -210.224843 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -693.300450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.300450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.777216 (E_RNA) where: Base-Base interactions energy: -473.998 where: short stacking energy: -198.869 Base-Backbone interact. energy: -0.170 local terms energy: -219.609789 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -45.911 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -62.899 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -671.467003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.467003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.120574 (E_RNA) where: Base-Base interactions energy: -481.192 where: short stacking energy: -199.106 Base-Backbone interact. energy: -0.051 local terms energy: -190.877929 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -60.295 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -672.458942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.458942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.099826 (E_RNA) where: Base-Base interactions energy: -468.419 where: short stacking energy: -192.327 Base-Backbone interact. energy: -0.473 local terms energy: -204.207806 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -656.239455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.239455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.533879 (E_RNA) where: Base-Base interactions energy: -470.135 where: short stacking energy: -197.552 Base-Backbone interact. energy: -0.150 local terms energy: -186.249196 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -59.750 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: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -645.634502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.634502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.005056 (E_RNA) where: Base-Base interactions energy: -460.347 where: short stacking energy: -185.484 Base-Backbone interact. energy: -0.071 local terms energy: -185.587440 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -61.235 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -620.877512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.877512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.483259 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -174.648 Base-Backbone interact. energy: -0.150 local terms energy: -185.353548 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -61.100 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -611.701212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.701212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.431273 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -182.509 Base-Backbone interact. energy: -0.091 local terms energy: -186.148182 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -531.757773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.757773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.038740 (E_RNA) where: Base-Base interactions energy: -375.632 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.243 local terms energy: -156.163048 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.335 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: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -558.060088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.060088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.110127 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.307 local terms energy: -155.481332 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -46.361 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -703.402359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.402359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.603595 (E_RNA) where: Base-Base interactions energy: -492.028 where: short stacking energy: -202.682 Base-Backbone interact. energy: -0.656 local terms energy: -210.919500 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -38.809 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -59.125 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: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -680.942866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.942866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.463574 (E_RNA) where: Base-Base interactions energy: -477.339 where: short stacking energy: -207.350 Base-Backbone interact. energy: -0.012 local terms energy: -205.113271 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -695.127668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.127668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.332446 (E_RNA) where: Base-Base interactions energy: -487.034 where: short stacking energy: -214.060 Base-Backbone interact. energy: -0.008 local terms energy: -209.290622 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -65.405 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: 231 Temperature: 1.050000 Total energy: -668.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.178914 (E_RNA) where: Base-Base interactions energy: -465.932 where: short stacking energy: -184.665 Base-Backbone interact. energy: -2.626 local terms energy: -200.621360 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -672.444146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.444146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.950734 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -191.549 Base-Backbone interact. energy: -0.094 local terms energy: -208.693520 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -44.508 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -632.790653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.790653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.068034 (E_RNA) where: Base-Base interactions energy: -458.734 where: short stacking energy: -188.678 Base-Backbone interact. energy: -0.320 local terms energy: -174.013503 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -635.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.537521 (E_RNA) where: Base-Base interactions energy: -456.622 where: short stacking energy: -179.884 Base-Backbone interact. energy: -0.871 local terms energy: -179.044489 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -61.160 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -612.609888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.609888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.036147 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -192.392 Base-Backbone interact. energy: -0.171 local terms energy: -173.765635 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -53.914 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: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -566.750622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.104013 (E_RNA) where: Base-Base interactions energy: -404.715 where: short stacking energy: -161.388 Base-Backbone interact. energy: -0.466 local terms energy: -161.922840 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.557 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -542.991185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.587570 (E_RNA) where: Base-Base interactions energy: -400.102 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.293 local terms energy: -143.192847 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.613 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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -715.512941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.512941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.813443 (E_RNA) where: Base-Base interactions energy: -507.304 where: short stacking energy: -199.953 Base-Backbone interact. energy: -0.457 local terms energy: -208.052241 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -64.153 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: 232 Temperature: 0.950000 Total energy: -698.234700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.234700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.500327 (E_RNA) where: Base-Base interactions energy: -497.486 where: short stacking energy: -196.085 Base-Backbone interact. energy: -0.098 local terms energy: -200.916320 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -56.068 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -685.899907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.899907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.066439 (E_RNA) where: Base-Base interactions energy: -479.269 where: short stacking energy: -195.714 Base-Backbone interact. energy: -0.126 local terms energy: -206.671671 where: bonds (distance) C4'-P energy: -39.421 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -65.453 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -662.278599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.278599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.534323 (E_RNA) where: Base-Base interactions energy: -471.328 where: short stacking energy: -192.152 Base-Backbone interact. energy: -0.186 local terms energy: -191.020625 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -58.140 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -670.379177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.379177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.667949 (E_RNA) where: Base-Base interactions energy: -478.847 where: short stacking energy: -202.089 Base-Backbone interact. energy: -0.077 local terms energy: -191.744375 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -624.436919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.436919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.551719 (E_RNA) where: Base-Base interactions energy: -448.369 where: short stacking energy: -182.326 Base-Backbone interact. energy: -0.943 local terms energy: -175.239870 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -54.379 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -629.466457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.466457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.764360 (E_RNA) where: Base-Base interactions energy: -455.818 where: short stacking energy: -186.852 Base-Backbone interact. energy: -0.059 local terms energy: -173.888219 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -57.471 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: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -601.412500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808926 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.141 local terms energy: -181.284812 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -40.726 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -57.710 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: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -569.580211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161911 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -159.460 Base-Backbone interact. energy: 1.264 local terms energy: -171.159397 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -47.431 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -586.005061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896617 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.500 local terms energy: -180.571750 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -34.752 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.172 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: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -701.425763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.425763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.575880 (E_RNA) where: Base-Base interactions energy: -498.891 where: short stacking energy: -196.236 Base-Backbone interact. energy: -0.041 local terms energy: -202.643495 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -38.553 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -62.313 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -693.484604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.484604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.723190 (E_RNA) where: Base-Base interactions energy: -491.320 where: short stacking energy: -202.831 Base-Backbone interact. energy: -0.241 local terms energy: -202.162140 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -42.835 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -59.703 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: 233 Temperature: 1.000000 Total energy: -686.740991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.740991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.920768 (E_RNA) where: Base-Base interactions energy: -476.729 where: short stacking energy: -194.102 Base-Backbone interact. energy: -0.052 local terms energy: -210.140286 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -66.680 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: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -672.681919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.681919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.271411 (E_RNA) where: Base-Base interactions energy: -467.762 where: short stacking energy: -196.522 Base-Backbone interact. energy: -0.080 local terms energy: -205.429536 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -653.610253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.610253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.192419 (E_RNA) where: Base-Base interactions energy: -464.139 where: short stacking energy: -191.620 Base-Backbone interact. energy: 1.354 local terms energy: -191.407752 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -33.966 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -58.673 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: 233 Temperature: 1.150000 Total energy: -634.264521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.264521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.980463 (E_RNA) where: Base-Base interactions energy: -448.223 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.055 local terms energy: -186.702789 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -59.382 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: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -626.578734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.578734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.496207 (E_RNA) where: Base-Base interactions energy: -449.531 where: short stacking energy: -180.940 Base-Backbone interact. energy: -0.032 local terms energy: -177.933653 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -583.074637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.074637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395134 (E_RNA) where: Base-Base interactions energy: -416.508 where: short stacking energy: -166.791 Base-Backbone interact. energy: -0.051 local terms energy: -166.835987 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -35.352 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -590.774064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.774064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850921 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -176.940 Base-Backbone interact. energy: -0.142 local terms energy: -164.803796 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -58.736 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -591.006696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.006696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.606794 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.367 local terms energy: -159.257326 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -712.019102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.019102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.164440 (E_RNA) where: Base-Base interactions energy: -502.833 where: short stacking energy: -209.644 Base-Backbone interact. energy: -0.091 local terms energy: -209.239765 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -61.456 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: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -685.396091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.396091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.606674 (E_RNA) where: Base-Base interactions energy: -480.399 where: short stacking energy: -206.894 Base-Backbone interact. energy: -1.959 local terms energy: -203.249001 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -35.243 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -62.792 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -679.619831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.619831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.910014 (E_RNA) where: Base-Base interactions energy: -474.169 where: short stacking energy: -204.912 Base-Backbone interact. energy: -0.784 local terms energy: -204.956801 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -28.460 tors. eta vs tors. theta energy: -61.453 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: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -672.402681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.402681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.723673 (E_RNA) where: Base-Base interactions energy: -467.016 where: short stacking energy: -191.413 Base-Backbone interact. energy: -0.297 local terms energy: -205.410736 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -60.449 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -657.397465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.397465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.894253 (E_RNA) where: Base-Base interactions energy: -467.841 where: short stacking energy: -182.164 Base-Backbone interact. energy: -0.112 local terms energy: -189.940311 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -54.124 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -636.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.500661 (E_RNA) where: Base-Base interactions energy: -451.463 where: short stacking energy: -191.735 Base-Backbone interact. energy: -0.526 local terms energy: -185.511963 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -58.085 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -628.870432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.870432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.996609 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.085 local terms energy: -192.242698 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -35.339 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -607.740406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.740406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.012910 (E_RNA) where: Base-Base interactions energy: -436.795 where: short stacking energy: -174.834 Base-Backbone interact. energy: -1.299 local terms energy: -169.919465 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -36.277 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -622.555779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.555779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.823714 (E_RNA) where: Base-Base interactions energy: -435.689 where: short stacking energy: -182.634 Base-Backbone interact. energy: 0.068 local terms energy: -187.203243 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -59.153 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -547.394404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.394404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817928 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -157.076 Base-Backbone interact. energy: -1.297 local terms energy: -141.466663 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -45.011 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -704.041663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.041663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.398887 (E_RNA) where: Base-Base interactions energy: -489.138 where: short stacking energy: -187.475 Base-Backbone interact. energy: -0.047 local terms energy: -215.213355 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -62.920 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -688.591305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.591305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.182736 (E_RNA) where: Base-Base interactions energy: -478.993 where: short stacking energy: -207.220 Base-Backbone interact. energy: -0.010 local terms energy: -210.179645 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -677.217969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.217969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.948117 (E_RNA) where: Base-Base interactions energy: -476.372 where: short stacking energy: -209.417 Base-Backbone interact. energy: -0.528 local terms energy: -201.047657 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -62.143 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -665.762266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.762266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.227104 (E_RNA) where: Base-Base interactions energy: -463.089 where: short stacking energy: -192.843 Base-Backbone interact. energy: -0.060 local terms energy: -203.079009 where: bonds (distance) C4'-P energy: -37.077 bonds (distance) P-C4' energy: -37.118 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -59.601 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -657.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.402618 (E_RNA) where: Base-Base interactions energy: -454.873 where: short stacking energy: -188.003 Base-Backbone interact. energy: -0.064 local terms energy: -202.465087 where: bonds (distance) C4'-P energy: -37.493 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -59.696 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -641.890564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.890564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.563498 (E_RNA) where: Base-Base interactions energy: -460.753 where: short stacking energy: -193.947 Base-Backbone interact. energy: -0.305 local terms energy: -181.505678 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -56.549 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -619.939761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.939761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.691403 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -185.375 Base-Backbone interact. energy: -0.253 local terms energy: -196.480195 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -63.055 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -614.845532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.845532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.383670 (E_RNA) where: Base-Base interactions energy: -448.626 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.549 local terms energy: -166.208190 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -597.948997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.948997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.125798 (E_RNA) where: Base-Base interactions energy: -439.067 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.665 local terms energy: -158.393855 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -53.238 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -550.697811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.697811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.760387 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.671 local terms energy: -161.507065 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -41.886 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -709.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.754832 (E_RNA) where: Base-Base interactions energy: -496.695 where: short stacking energy: -210.205 Base-Backbone interact. energy: -0.012 local terms energy: -213.047271 where: bonds (distance) C4'-P energy: -36.790 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -65.965 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: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -690.977094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.977094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349081 (E_RNA) where: Base-Base interactions energy: -488.724 where: short stacking energy: -201.009 Base-Backbone interact. energy: -0.718 local terms energy: -201.907735 where: bonds (distance) C4'-P energy: -34.673 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -60.202 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: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -702.084266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.084266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.709598 (E_RNA) where: Base-Base interactions energy: -494.359 where: short stacking energy: -207.722 Base-Backbone interact. energy: 1.454 local terms energy: -209.804647 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -39.671 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -66.243 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -682.116306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.116306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.539083 (E_RNA) where: Base-Base interactions energy: -478.644 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.010 local terms energy: -203.884366 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -63.998 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: 236 Temperature: 1.100000 Total energy: -664.637466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.637466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.937064 (E_RNA) where: Base-Base interactions energy: -459.942 where: short stacking energy: -199.441 Base-Backbone interact. energy: -0.070 local terms energy: -204.924720 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -30.480 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -646.503470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.503470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.659899 (E_RNA) where: Base-Base interactions energy: -464.163 where: short stacking energy: -187.159 Base-Backbone interact. energy: -0.101 local terms energy: -182.396282 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -36.537 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -55.623 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: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -638.328303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.328303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.217332 (E_RNA) where: Base-Base interactions energy: -450.928 where: short stacking energy: -179.152 Base-Backbone interact. energy: -0.184 local terms energy: -188.105197 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -44.280 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -56.677 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -630.187766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.187766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.604175 (E_RNA) where: Base-Base interactions energy: -458.034 where: short stacking energy: -192.755 Base-Backbone interact. energy: -0.118 local terms energy: -173.452240 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -557.245464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550350 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -159.455 Base-Backbone interact. energy: 2.071 local terms energy: -152.963051 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -36.617 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: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -582.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192633 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -166.763 Base-Backbone interact. energy: -0.970 local terms energy: -174.955872 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -708.453888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.453888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.869392 (E_RNA) where: Base-Base interactions energy: -496.988 where: short stacking energy: -204.760 Base-Backbone interact. energy: -0.078 local terms energy: -211.803725 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -65.899 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: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -702.575261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.575261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.622879 (E_RNA) where: Base-Base interactions energy: -490.916 where: short stacking energy: -214.392 Base-Backbone interact. energy: -0.158 local terms energy: -211.549154 where: bonds (distance) C4'-P energy: -35.644 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -64.983 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: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -679.738702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.738702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.420954 (E_RNA) where: Base-Base interactions energy: -467.670 where: short stacking energy: -179.644 Base-Backbone interact. energy: -0.068 local terms energy: -212.682762 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -62.088 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: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -675.450476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.450476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.162421 (E_RNA) where: Base-Base interactions energy: -478.614 where: short stacking energy: -199.299 Base-Backbone interact. energy: -0.010 local terms energy: -197.538944 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -61.024 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: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -655.933763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.933763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.520579 (E_RNA) where: Base-Base interactions energy: -459.923 where: short stacking energy: -177.072 Base-Backbone interact. energy: -0.213 local terms energy: -196.384808 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -54.938 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -648.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.706001 (E_RNA) where: Base-Base interactions energy: -461.528 where: short stacking energy: -186.064 Base-Backbone interact. energy: -0.965 local terms energy: -186.213136 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -38.816 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -56.919 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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -644.506753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.506753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.340834 (E_RNA) where: Base-Base interactions energy: -455.557 where: short stacking energy: -192.937 Base-Backbone interact. energy: 0.676 local terms energy: -190.459962 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -61.610 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -582.806463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.416997 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -168.084 Base-Backbone interact. energy: -0.312 local terms energy: -170.908121 where: bonds (distance) C4'-P energy: -35.448 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.475 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -599.804300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055668 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -182.037 Base-Backbone interact. energy: -0.107 local terms energy: -161.131902 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -52.695 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -596.883739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.883739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550443 (E_RNA) where: Base-Base interactions energy: -425.664 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.648 local terms energy: -171.238178 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -50.471 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -705.670878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.670878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.896464 (E_RNA) where: Base-Base interactions energy: -499.613 where: short stacking energy: -208.197 Base-Backbone interact. energy: -0.085 local terms energy: -206.199031 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -701.368071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.368071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.761208 (E_RNA) where: Base-Base interactions energy: -481.850 where: short stacking energy: -206.551 Base-Backbone interact. energy: -0.002 local terms energy: -219.909644 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -681.639318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.639318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.212239 (E_RNA) where: Base-Base interactions energy: -485.001 where: short stacking energy: -200.002 Base-Backbone interact. energy: -0.028 local terms energy: -197.183149 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -58.577 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: 238 Temperature: 1.050000 Total energy: -675.369143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.369143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.662216 (E_RNA) where: Base-Base interactions energy: -483.329 where: short stacking energy: -187.091 Base-Backbone interact. energy: 0.079 local terms energy: -192.412187 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -60.169 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: 238 Temperature: 1.100000 Total energy: -649.882999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.882999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.254870 (E_RNA) where: Base-Base interactions energy: -447.479 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.091 local terms energy: -202.684770 where: bonds (distance) C4'-P energy: -34.750 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -58.423 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: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -647.632071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.632071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.567192 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -181.308 Base-Backbone interact. energy: -0.149 local terms energy: -201.728589 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -57.965 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -624.600986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.600986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.233834 (E_RNA) where: Base-Base interactions energy: -445.300 where: short stacking energy: -190.650 Base-Backbone interact. energy: -0.181 local terms energy: -179.752694 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -64.057 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: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -579.646864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.646864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203454 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.102 local terms energy: -168.577654 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.997 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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -598.156699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.156699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344821 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -176.270 Base-Backbone interact. energy: -0.465 local terms energy: -167.051806 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.298 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: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -587.875133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.875133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358820 (E_RNA) where: Base-Base interactions energy: -411.839 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.169 local terms energy: -176.350777 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -709.966398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.966398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.835538 (E_RNA) where: Base-Base interactions energy: -499.800 where: short stacking energy: -214.030 Base-Backbone interact. energy: -0.137 local terms energy: -210.898780 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -695.075769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.075769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.197400 (E_RNA) where: Base-Base interactions energy: -487.015 where: short stacking energy: -209.368 Base-Backbone interact. energy: 0.196 local terms energy: -208.378714 where: bonds (distance) C4'-P energy: -41.368 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -63.524 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -704.875418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.233608 (E_RNA) where: Base-Base interactions energy: -493.144 where: short stacking energy: -186.374 Base-Backbone interact. energy: -0.113 local terms energy: -211.975915 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -64.256 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: 239 Temperature: 1.050000 Total energy: -665.421715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.421715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.816470 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -203.257 Base-Backbone interact. energy: -0.054 local terms energy: -190.935806 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -59.860 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: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -667.629658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.629658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.995405 (E_RNA) where: Base-Base interactions energy: -463.588 where: short stacking energy: -198.168 Base-Backbone interact. energy: -0.113 local terms energy: -204.293982 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -62.579 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -636.618473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.618473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.524073 (E_RNA) where: Base-Base interactions energy: -449.888 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.818 local terms energy: -186.818236 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -49.291 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -632.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.055741 (E_RNA) where: Base-Base interactions energy: -446.841 where: short stacking energy: -185.926 Base-Backbone interact. energy: -0.190 local terms energy: -186.024699 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -63.071 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -607.916136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.155042 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.225 local terms energy: -178.797053 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -55.713 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -567.565594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.565594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.285316 (E_RNA) where: Base-Base interactions energy: -403.156 where: short stacking energy: -157.335 Base-Backbone interact. energy: 0.079 local terms energy: -165.208504 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -47.951 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -583.196715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.196715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351526 (E_RNA) where: Base-Base interactions energy: -416.732 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.204 local terms energy: -166.415664 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -50.196 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -701.342288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.342288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.670000 (E_RNA) where: Base-Base interactions energy: -488.324 where: short stacking energy: -210.793 Base-Backbone interact. energy: -0.020 local terms energy: -213.325766 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -46.322 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -60.854 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: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -679.022415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.022415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.191271 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -184.105 Base-Backbone interact. energy: -0.095 local terms energy: -207.901313 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -35.652 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -56.769 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: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -682.767540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.767540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.665854 (E_RNA) where: Base-Base interactions energy: -484.064 where: short stacking energy: -204.987 Base-Backbone interact. energy: -0.007 local terms energy: -200.595018 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -670.019537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.019537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.239881 (E_RNA) where: Base-Base interactions energy: -471.964 where: short stacking energy: -199.499 Base-Backbone interact. energy: -0.181 local terms energy: -199.094773 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -652.497877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.497877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.413220 (E_RNA) where: Base-Base interactions energy: -465.881 where: short stacking energy: -186.216 Base-Backbone interact. energy: -0.127 local terms energy: -187.405708 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -36.914 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -55.010 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: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -651.394769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.394769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.718639 (E_RNA) where: Base-Base interactions energy: -453.648 where: short stacking energy: -188.378 Base-Backbone interact. energy: -0.218 local terms energy: -197.852368 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -603.103426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838858 (E_RNA) where: Base-Base interactions energy: -433.852 where: short stacking energy: -172.627 Base-Backbone interact. energy: 1.729 local terms energy: -171.716004 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -50.720 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -624.951825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.951825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.492941 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.017 local terms energy: -186.982295 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -58.989 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -602.191349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448311 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -170.717 Base-Backbone interact. energy: 0.298 local terms energy: -173.389135 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -52.466 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -574.892610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.892610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.976511 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -163.724 Base-Backbone interact. energy: 0.182 local terms energy: -168.624782 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -54.442 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -707.880982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.880982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.543693 (E_RNA) where: Base-Base interactions energy: -503.194 where: short stacking energy: -204.594 Base-Backbone interact. energy: -0.613 local terms energy: -205.737304 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -35.236 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -695.448843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.448843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.746305 (E_RNA) where: Base-Base interactions energy: -497.265 where: short stacking energy: -204.422 Base-Backbone interact. energy: -0.003 local terms energy: -198.478275 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -37.598 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -61.909 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: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -664.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.980229 (E_RNA) where: Base-Base interactions energy: -456.549 where: short stacking energy: -196.361 Base-Backbone interact. energy: -0.025 local terms energy: -208.405834 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -59.787 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: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -659.588771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.588771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.298290 (E_RNA) where: Base-Base interactions energy: -470.278 where: short stacking energy: -185.642 Base-Backbone interact. energy: 1.779 local terms energy: -191.798635 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -55.686 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: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -662.595652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.595652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.987368 (E_RNA) where: Base-Base interactions energy: -468.248 where: short stacking energy: -199.082 Base-Backbone interact. energy: -0.143 local terms energy: -194.596544 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -38.886 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -60.841 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -628.712228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.712228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.840148 (E_RNA) where: Base-Base interactions energy: -439.442 where: short stacking energy: -178.970 Base-Backbone interact. energy: -0.046 local terms energy: -189.352302 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -630.911819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.911819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.767420 (E_RNA) where: Base-Base interactions energy: -446.403 where: short stacking energy: -184.402 Base-Backbone interact. energy: -0.095 local terms energy: -185.269312 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -60.776 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -619.729206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.729206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.993153 (E_RNA) where: Base-Base interactions energy: -453.980 where: short stacking energy: -180.148 Base-Backbone interact. energy: -0.932 local terms energy: -165.080647 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -52.437 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: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -607.485744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.485744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026632 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -176.711 Base-Backbone interact. energy: -0.250 local terms energy: -174.932794 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -600.270917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.270917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.857384 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.371 local terms energy: -175.674845 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -40.254 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -723.536032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.536032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.066938 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -199.840 Base-Backbone interact. energy: -0.081 local terms energy: -226.105025 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -63.874 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -699.874834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.874834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.097414 (E_RNA) where: Base-Base interactions energy: -486.542 where: short stacking energy: -211.285 Base-Backbone interact. energy: -0.281 local terms energy: -213.274923 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -62.267 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -676.452649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.452649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.675783 (E_RNA) where: Base-Base interactions energy: -479.882 where: short stacking energy: -207.251 Base-Backbone interact. energy: -0.041 local terms energy: -196.753515 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -58.262 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -656.431521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.431521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.837664 (E_RNA) where: Base-Base interactions energy: -459.671 where: short stacking energy: -204.964 Base-Backbone interact. energy: -0.039 local terms energy: -197.127742 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -66.628 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -660.265681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.265681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.132153 (E_RNA) where: Base-Base interactions energy: -462.735 where: short stacking energy: -190.028 Base-Backbone interact. energy: -0.085 local terms energy: -198.312138 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -60.042 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -613.773829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.773829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157557 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.149 local terms energy: -186.355318 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -56.431 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: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -612.357102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.357102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970170 (E_RNA) where: Base-Base interactions energy: -444.345 where: short stacking energy: -176.316 Base-Backbone interact. energy: -0.561 local terms energy: -168.063683 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -57.248 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: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -569.528068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.528068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.889846 (E_RNA) where: Base-Base interactions energy: -399.986 where: short stacking energy: -166.210 Base-Backbone interact. energy: 0.195 local terms energy: -170.098430 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.443 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: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -637.860265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.860265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.947743 (E_RNA) where: Base-Base interactions energy: -456.926 where: short stacking energy: -189.913 Base-Backbone interact. energy: -0.268 local terms energy: -180.754249 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -37.436 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -59.019 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -586.946355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.277192 (E_RNA) where: Base-Base interactions energy: -435.554 where: short stacking energy: -177.380 Base-Backbone interact. energy: -0.211 local terms energy: -151.512306 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -55.053 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -708.545130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.545130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.737633 (E_RNA) where: Base-Base interactions energy: -500.569 where: short stacking energy: -214.545 Base-Backbone interact. energy: -0.178 local terms energy: -207.989887 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -66.503 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -710.559793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.559793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.667938 (E_RNA) where: Base-Base interactions energy: -492.928 where: short stacking energy: -202.112 Base-Backbone interact. energy: -1.774 local terms energy: -215.966226 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -64.720 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: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -678.323880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.323880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.434933 (E_RNA) where: Base-Base interactions energy: -477.197 where: short stacking energy: -199.781 Base-Backbone interact. energy: -0.094 local terms energy: -201.144473 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -38.209 flat angles C4'-P-C4' energy: -36.620 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -61.754 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: 243 Temperature: 1.050000 Total energy: -672.360844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.360844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.667502 (E_RNA) where: Base-Base interactions energy: -472.840 where: short stacking energy: -199.757 Base-Backbone interact. energy: -0.009 local terms energy: -199.818588 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -64.284 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: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -646.780986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.780986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.995253 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -183.149 Base-Backbone interact. energy: -0.114 local terms energy: -207.078444 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -42.445 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -57.800 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -608.476626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.476626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.007585 (E_RNA) where: Base-Base interactions energy: -422.088 where: short stacking energy: -181.832 Base-Backbone interact. energy: -0.138 local terms energy: -186.781310 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -35.733 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -50.718 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -602.722898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.722898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401631 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -183.011 Base-Backbone interact. energy: -0.726 local terms energy: -172.564272 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -52.744 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: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -610.691825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.691825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.360792 (E_RNA) where: Base-Base interactions energy: -434.461 where: short stacking energy: -186.949 Base-Backbone interact. energy: -0.433 local terms energy: -176.467126 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -56.529 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -599.787031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.787031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090242 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -172.187 Base-Backbone interact. energy: -0.135 local terms energy: -174.273147 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -552.750086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.750086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129019 (E_RNA) where: Base-Base interactions energy: -392.010 where: short stacking energy: -138.974 Base-Backbone interact. energy: -0.439 local terms energy: -160.679583 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -47.861 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -709.015825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.015825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.441320 (E_RNA) where: Base-Base interactions energy: -494.756 where: short stacking energy: -210.795 Base-Backbone interact. energy: -1.065 local terms energy: -213.620755 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -34.428 tors. eta vs tors. theta energy: -67.704 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -696.807827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.807827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.060692 (E_RNA) where: Base-Base interactions energy: -485.066 where: short stacking energy: -204.051 Base-Backbone interact. energy: -0.112 local terms energy: -211.882781 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -41.368 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -62.672 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -686.610305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.610305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.246414 (E_RNA) where: Base-Base interactions energy: -481.321 where: short stacking energy: -199.664 Base-Backbone interact. energy: -1.098 local terms energy: -204.827089 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -64.022 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -670.814512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.814512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.337347 (E_RNA) where: Base-Base interactions energy: -476.233 where: short stacking energy: -200.777 Base-Backbone interact. energy: -1.098 local terms energy: -194.006273 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -41.346 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -60.968 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -648.339882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.339882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.704591 (E_RNA) where: Base-Base interactions energy: -449.745 where: short stacking energy: -187.910 Base-Backbone interact. energy: -0.107 local terms energy: -198.852727 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -39.299 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -57.452 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -602.546741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.483903 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -164.830 Base-Backbone interact. energy: -1.082 local terms energy: -182.704552 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -53.042 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: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -620.000860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.000860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.237293 (E_RNA) where: Base-Base interactions energy: -436.249 where: short stacking energy: -177.340 Base-Backbone interact. energy: 1.340 local terms energy: -185.328901 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -58.845 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: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -559.637186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.704709 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -160.810 Base-Backbone interact. energy: 1.583 local terms energy: -142.059325 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -44.245 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -564.842555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.842555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257830 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -153.545 Base-Backbone interact. energy: 0.065 local terms energy: -155.815794 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -545.547455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.547455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.908532 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.479 local terms energy: -158.192693 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -47.219 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: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -711.566810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.566810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.581472 (E_RNA) where: Base-Base interactions energy: -498.084 where: short stacking energy: -207.310 Base-Backbone interact. energy: -0.010 local terms energy: -213.487389 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -63.839 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -715.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.428552 (E_RNA) where: Base-Base interactions energy: -496.574 where: short stacking energy: -206.072 Base-Backbone interact. energy: -0.416 local terms energy: -218.437832 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -65.425 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: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -682.113452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.113452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.665534 (E_RNA) where: Base-Base interactions energy: -480.814 where: short stacking energy: -198.020 Base-Backbone interact. energy: -0.400 local terms energy: -201.451640 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -58.324 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -657.687698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.687698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.403242 (E_RNA) where: Base-Base interactions energy: -455.297 where: short stacking energy: -183.942 Base-Backbone interact. energy: 0.021 local terms energy: -203.127602 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -58.995 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -656.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.477124 (E_RNA) where: Base-Base interactions energy: -468.892 where: short stacking energy: -204.357 Base-Backbone interact. energy: -0.249 local terms energy: -187.336357 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -62.215 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: 245 Temperature: 1.150000 Total energy: -613.445005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.445005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.593340 (E_RNA) where: Base-Base interactions energy: -426.820 where: short stacking energy: -171.996 Base-Backbone interact. energy: -0.182 local terms energy: -186.591825 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -55.780 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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -631.433088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.433088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.153197 (E_RNA) where: Base-Base interactions energy: -434.920 where: short stacking energy: -172.178 Base-Backbone interact. energy: 0.188 local terms energy: -197.421250 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -54.765 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: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -564.596448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.596448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.091618 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.415 local terms energy: -167.756063 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -558.848421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.848421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.118525 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.979 local terms energy: -167.546541 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -36.475 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -539.484346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.765163 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.253 local terms energy: -148.489500 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -38.696 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -706.279922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.279922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.644243 (E_RNA) where: Base-Base interactions energy: -492.630 where: short stacking energy: -207.623 Base-Backbone interact. energy: -0.031 local terms energy: -213.983891 where: bonds (distance) C4'-P energy: -36.388 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -66.486 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -706.380808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.380808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.776655 (E_RNA) where: Base-Base interactions energy: -485.914 where: short stacking energy: -210.016 Base-Backbone interact. energy: -0.609 local terms energy: -220.252994 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -64.466 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -689.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.113119 (E_RNA) where: Base-Base interactions energy: -479.558 where: short stacking energy: -203.329 Base-Backbone interact. energy: -0.003 local terms energy: -209.552151 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -35.776 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -62.809 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: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -669.274635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.274635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.340290 (E_RNA) where: Base-Base interactions energy: -469.702 where: short stacking energy: -193.540 Base-Backbone interact. energy: 0.489 local terms energy: -200.127528 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -62.658 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -670.140148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.140148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.623567 (E_RNA) where: Base-Base interactions energy: -472.007 where: short stacking energy: -183.495 Base-Backbone interact. energy: -0.724 local terms energy: -197.893276 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -57.749 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -640.549246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.549246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.842923 (E_RNA) where: Base-Base interactions energy: -463.345 where: short stacking energy: -183.044 Base-Backbone interact. energy: -0.296 local terms energy: -177.202046 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -55.520 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: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -596.120098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521163 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.338 local terms energy: -180.915465 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -608.712443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.712443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226468 (E_RNA) where: Base-Base interactions energy: -450.644 where: short stacking energy: -187.716 Base-Backbone interact. energy: -0.328 local terms energy: -158.254355 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -579.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590994 (E_RNA) where: Base-Base interactions energy: -411.050 where: short stacking energy: -147.984 Base-Backbone interact. energy: -1.020 local terms energy: -167.521301 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.969 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -553.469606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.469606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727949 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -145.390 Base-Backbone interact. energy: -0.589 local terms energy: -164.295700 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -36.592 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -42.845 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: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -712.957627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.957627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.527830 (E_RNA) where: Base-Base interactions energy: -490.814 where: short stacking energy: -220.091 Base-Backbone interact. energy: -0.032 local terms energy: -222.681586 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -66.033 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: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -694.932129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.932129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.278609 (E_RNA) where: Base-Base interactions energy: -495.696 where: short stacking energy: -203.215 Base-Backbone interact. energy: -0.869 local terms energy: -198.713065 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -699.767168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.767168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.964711 (E_RNA) where: Base-Base interactions energy: -477.792 where: short stacking energy: -201.188 Base-Backbone interact. energy: -0.002 local terms energy: -222.171005 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -65.377 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: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -667.653228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.653228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.898570 (E_RNA) where: Base-Base interactions energy: -479.385 where: short stacking energy: -189.366 Base-Backbone interact. energy: -0.015 local terms energy: -188.499233 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -59.277 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: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -663.439072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.439072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.639403 (E_RNA) where: Base-Base interactions energy: -462.570 where: short stacking energy: -189.735 Base-Backbone interact. energy: -0.008 local terms energy: -201.061470 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -59.109 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -630.519569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.519569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.629285 (E_RNA) where: Base-Base interactions energy: -443.828 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.044 local terms energy: -186.757107 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -38.947 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -597.025359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.025359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388666 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.741 local terms energy: -181.444336 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -45.135 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: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -624.170118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.170118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.751821 (E_RNA) where: Base-Base interactions energy: -450.784 where: short stacking energy: -174.615 Base-Backbone interact. energy: -0.407 local terms energy: -173.560874 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -581.573262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.897608 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.252 local terms energy: -164.888016 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -550.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.259314 (E_RNA) where: Base-Base interactions energy: -390.747 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.345 local terms energy: -160.167734 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -46.190 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -705.338280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.338280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.472910 (E_RNA) where: Base-Base interactions energy: -494.391 where: short stacking energy: -196.417 Base-Backbone interact. energy: -0.077 local terms energy: -211.004994 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -67.242 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: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -700.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.592586 (E_RNA) where: Base-Base interactions energy: -497.598 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.039 local terms energy: -202.955115 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -40.887 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -697.603675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.603675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.156931 (E_RNA) where: Base-Base interactions energy: -491.417 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.077 local terms energy: -206.662726 where: bonds (distance) C4'-P energy: -41.758 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -679.622782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.622782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.239464 (E_RNA) where: Base-Base interactions energy: -476.196 where: short stacking energy: -190.770 Base-Backbone interact. energy: 0.544 local terms energy: -204.587583 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -63.754 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -669.789895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.789895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.518258 (E_RNA) where: Base-Base interactions energy: -479.342 where: short stacking energy: -193.718 Base-Backbone interact. energy: -0.199 local terms energy: -190.977477 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -59.513 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -604.327683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.327683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.956608 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -175.926 Base-Backbone interact. energy: -0.193 local terms energy: -181.812991 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -643.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.033048 (E_RNA) where: Base-Base interactions energy: -463.526 where: short stacking energy: -180.719 Base-Backbone interact. energy: 0.091 local terms energy: -180.598029 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -58.384 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -581.593110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083356 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.721 local terms energy: -163.936623 where: bonds (distance) C4'-P energy: -35.162 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -48.111 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -600.840837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173839 (E_RNA) where: Base-Base interactions energy: -420.515 where: short stacking energy: -165.953 Base-Backbone interact. energy: -1.635 local terms energy: -179.023569 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -50.772 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -560.633866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077712 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.126 local terms energy: -172.868427 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -45.832 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: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -704.653681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.653681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.928873 (E_RNA) where: Base-Base interactions energy: -498.558 where: short stacking energy: -199.301 Base-Backbone interact. energy: -0.739 local terms energy: -205.632236 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -45.491 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -65.738 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -694.684886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.684886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.836983 (E_RNA) where: Base-Base interactions energy: -486.916 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.018 local terms energy: -207.903457 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -681.555701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.555701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.875949 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -204.328 Base-Backbone interact. energy: -0.060 local terms energy: -214.097114 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -63.829 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -680.332567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.332567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.838234 (E_RNA) where: Base-Base interactions energy: -477.864 where: short stacking energy: -196.939 Base-Backbone interact. energy: -0.154 local terms energy: -203.820668 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -66.036 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -668.476845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.476845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.773688 (E_RNA) where: Base-Base interactions energy: -461.914 where: short stacking energy: -194.820 Base-Backbone interact. energy: -0.067 local terms energy: -206.792324 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -43.875 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -63.227 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -648.682556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.682556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.957523 (E_RNA) where: Base-Base interactions energy: -464.662 where: short stacking energy: -196.487 Base-Backbone interact. energy: -0.045 local terms energy: -186.251063 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -60.092 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -620.182981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.182981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.487847 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -178.197 Base-Backbone interact. energy: -0.455 local terms energy: -179.259518 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -54.050 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -589.826117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.344958 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -160.742 Base-Backbone interact. energy: 0.245 local terms energy: -172.190853 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -38.125 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -561.076561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.076561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828269 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.626 local terms energy: -156.729757 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -43.904 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: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -553.644391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.433097 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -149.740 Base-Backbone interact. energy: -1.321 local terms energy: -162.154074 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.892 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: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -692.971861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.971861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.305680 (E_RNA) where: Base-Base interactions energy: -491.694 where: short stacking energy: -196.099 Base-Backbone interact. energy: -0.520 local terms energy: -201.092481 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -57.624 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -692.333753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.333753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.563139 (E_RNA) where: Base-Base interactions energy: -490.094 where: short stacking energy: -208.644 Base-Backbone interact. energy: -0.005 local terms energy: -202.464594 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -35.980 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -63.749 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: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -692.050795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.050795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.423771 (E_RNA) where: Base-Base interactions energy: -476.190 where: short stacking energy: -198.628 Base-Backbone interact. energy: -0.019 local terms energy: -216.214476 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -37.667 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -66.772 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: 250 Temperature: 1.050000 Total energy: -677.137010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.137010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.808659 (E_RNA) where: Base-Base interactions energy: -485.712 where: short stacking energy: -196.163 Base-Backbone interact. energy: 0.674 local terms energy: -192.771423 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -34.310 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -61.553 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: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -667.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.432898 (E_RNA) where: Base-Base interactions energy: -468.722 where: short stacking energy: -190.643 Base-Backbone interact. energy: -1.209 local terms energy: -198.501117 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -38.172 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -60.734 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -663.059558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.059558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.604878 (E_RNA) where: Base-Base interactions energy: -463.779 where: short stacking energy: -193.702 Base-Backbone interact. energy: -0.854 local terms energy: -198.972242 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -61.278 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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -620.767494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.767494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.042217 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -183.871 Base-Backbone interact. energy: 0.055 local terms energy: -181.112945 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -58.079 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: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -620.629178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.629178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.054534 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -179.548 Base-Backbone interact. energy: -0.031 local terms energy: -174.399498 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -603.482439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.158120 (E_RNA) where: Base-Base interactions energy: -432.388 where: short stacking energy: -176.648 Base-Backbone interact. energy: 0.093 local terms energy: -171.863217 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -53.912 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -558.527636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.206044 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.170 local terms energy: -156.463127 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -713.901829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.901829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.509417 (E_RNA) where: Base-Base interactions energy: -491.433 where: short stacking energy: -205.085 Base-Backbone interact. energy: -0.016 local terms energy: -223.060736 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -65.958 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: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -693.073921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.073921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.524963 (E_RNA) where: Base-Base interactions energy: -478.610 where: short stacking energy: -199.136 Base-Backbone interact. energy: -0.876 local terms energy: -214.039610 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -65.562 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: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -702.220444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.220444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.407854 (E_RNA) where: Base-Base interactions energy: -484.338 where: short stacking energy: -209.062 Base-Backbone interact. energy: -0.524 local terms energy: -217.546078 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -65.030 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -685.109083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.109083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.572534 (E_RNA) where: Base-Base interactions energy: -477.394 where: short stacking energy: -200.610 Base-Backbone interact. energy: -0.003 local terms energy: -208.174670 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -673.902225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.902225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.961529 (E_RNA) where: Base-Base interactions energy: -462.785 where: short stacking energy: -194.968 Base-Backbone interact. energy: -0.262 local terms energy: -211.915135 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -626.351434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.351434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.479599 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -172.367 Base-Backbone interact. energy: -0.681 local terms energy: -202.920940 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -58.191 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -651.658993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.658993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.351967 (E_RNA) where: Base-Base interactions energy: -453.957 where: short stacking energy: -197.873 Base-Backbone interact. energy: -0.226 local terms energy: -198.168673 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -41.332 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -62.389 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -635.135721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.135721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.514609 (E_RNA) where: Base-Base interactions energy: -448.310 where: short stacking energy: -195.614 Base-Backbone interact. energy: -0.020 local terms energy: -187.184896 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -60.553 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: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -604.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.205116 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -185.501 Base-Backbone interact. energy: -0.146 local terms energy: -178.723876 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -55.933 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: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -536.817106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.817106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.051841 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -145.362 Base-Backbone interact. energy: -0.134 local terms energy: -153.356886 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -702.745681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.745681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.876824 (E_RNA) where: Base-Base interactions energy: -485.061 where: short stacking energy: -202.120 Base-Backbone interact. energy: -1.305 local terms energy: -216.510507 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -62.744 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: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -704.616476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.616476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.912307 (E_RNA) where: Base-Base interactions energy: -490.695 where: short stacking energy: -200.930 Base-Backbone interact. energy: -0.201 local terms energy: -214.015549 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -64.853 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: 252 Temperature: 1.000000 Total energy: -691.367571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.367571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.496324 (E_RNA) where: Base-Base interactions energy: -484.826 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.974 local terms energy: -205.696786 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -669.080784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.080784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.477344 (E_RNA) where: Base-Base interactions energy: -463.564 where: short stacking energy: -197.773 Base-Backbone interact. energy: -3.777 local terms energy: -202.136630 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -39.441 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -61.911 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -672.541719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.541719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.031763 (E_RNA) where: Base-Base interactions energy: -473.179 where: short stacking energy: -196.559 Base-Backbone interact. energy: -0.340 local terms energy: -199.512104 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -62.138 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -608.213757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.213757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.124079 (E_RNA) where: Base-Base interactions energy: -429.876 where: short stacking energy: -175.211 Base-Backbone interact. energy: -0.059 local terms energy: -179.188956 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -54.535 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: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -634.560744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.560744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.138119 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -185.739 Base-Backbone interact. energy: -0.241 local terms energy: -188.007433 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -60.887 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: 252 Temperature: 1.250000 Total energy: -649.620658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.620658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.819627 (E_RNA) where: Base-Base interactions energy: -458.526 where: short stacking energy: -180.181 Base-Backbone interact. energy: 0.009 local terms energy: -191.301928 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -549.445552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.445552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268277 (E_RNA) where: Base-Base interactions energy: -384.836 where: short stacking energy: -145.490 Base-Backbone interact. energy: 2.214 local terms energy: -167.646816 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -587.908881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705459 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.176 local terms energy: -162.041414 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -699.594628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.594628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.862853 (E_RNA) where: Base-Base interactions energy: -488.530 where: short stacking energy: -196.103 Base-Backbone interact. energy: -0.533 local terms energy: -210.800129 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -57.499 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: 253 Temperature: 0.950000 Total energy: -706.911275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.911275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.046504 (E_RNA) where: Base-Base interactions energy: -493.256 where: short stacking energy: -212.278 Base-Backbone interact. energy: 0.507 local terms energy: -214.297770 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -693.282916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.282916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.068012 (E_RNA) where: Base-Base interactions energy: -476.432 where: short stacking energy: -202.180 Base-Backbone interact. energy: -0.008 local terms energy: -217.627469 where: bonds (distance) C4'-P energy: -37.919 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -64.744 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: 253 Temperature: 1.050000 Total energy: -683.684323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.684323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.652810 (E_RNA) where: Base-Base interactions energy: -476.522 where: short stacking energy: -193.219 Base-Backbone interact. energy: -1.115 local terms energy: -208.015991 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -59.363 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -640.102078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.102078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.287298 (E_RNA) where: Base-Base interactions energy: -455.518 where: short stacking energy: -192.477 Base-Backbone interact. energy: -0.276 local terms energy: -184.493596 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -33.329 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -634.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.366107 (E_RNA) where: Base-Base interactions energy: -448.269 where: short stacking energy: -185.400 Base-Backbone interact. energy: -0.775 local terms energy: -185.322635 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -60.183 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -584.650386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.284391 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -168.413 Base-Backbone interact. energy: 1.789 local terms energy: -179.013985 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -38.147 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -617.362397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.362397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.231142 (E_RNA) where: Base-Base interactions energy: -449.884 where: short stacking energy: -184.895 Base-Backbone interact. energy: -0.317 local terms energy: -168.029665 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -56.452 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -570.684537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.684537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132065 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.166 local terms energy: -163.085651 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -42.748 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -570.441173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872764 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.352 local terms energy: -165.463333 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -51.388 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: 254 Temperature: 0.900000 Total energy: -713.654098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.654098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.999246 (E_RNA) where: Base-Base interactions energy: -493.591 where: short stacking energy: -215.147 Base-Backbone interact. energy: -2.326 local terms energy: -218.082806 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -34.496 tors. eta vs tors. theta energy: -68.262 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -704.989428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.989428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.123357 (E_RNA) where: Base-Base interactions energy: -499.967 where: short stacking energy: -207.897 Base-Backbone interact. energy: 1.051 local terms energy: -206.208177 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -39.408 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -675.376194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.376194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.521775 (E_RNA) where: Base-Base interactions energy: -476.225 where: short stacking energy: -199.888 Base-Backbone interact. energy: -0.207 local terms energy: -199.089510 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -57.903 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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -669.664480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.664480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.099535 (E_RNA) where: Base-Base interactions energy: -475.365 where: short stacking energy: -196.451 Base-Backbone interact. energy: -0.649 local terms energy: -195.086120 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -659.044487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.044487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.449693 (E_RNA) where: Base-Base interactions energy: -475.610 where: short stacking energy: -201.892 Base-Backbone interact. energy: 0.025 local terms energy: -183.864865 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -639.276372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.276372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.961340 (E_RNA) where: Base-Base interactions energy: -459.578 where: short stacking energy: -185.116 Base-Backbone interact. energy: -0.641 local terms energy: -179.742969 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -58.488 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: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -620.186930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.186930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.608700 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -181.760 Base-Backbone interact. energy: -0.170 local terms energy: -181.817366 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -36.726 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -53.560 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -614.220393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.220393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.625335 (E_RNA) where: Base-Base interactions energy: -444.623 where: short stacking energy: -181.721 Base-Backbone interact. energy: -0.032 local terms energy: -169.971113 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -56.316 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -585.448635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.448635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.615950 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.922 local terms energy: -174.061109 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -53.443 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: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -565.219463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.219463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.718486 (E_RNA) where: Base-Base interactions energy: -394.361 where: short stacking energy: -153.696 Base-Backbone interact. energy: 0.402 local terms energy: -171.759724 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -706.603696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.603696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.741857 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -203.224 Base-Backbone interact. energy: -0.009 local terms energy: -220.653820 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -65.024 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: 4 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -690.012533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.385965 (E_RNA) where: Base-Base interactions energy: -495.054 where: short stacking energy: -196.291 Base-Backbone interact. energy: -0.125 local terms energy: -195.207429 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -38.689 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -686.463014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.463014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.498233 (E_RNA) where: Base-Base interactions energy: -469.406 where: short stacking energy: -206.354 Base-Backbone interact. energy: -0.008 local terms energy: -218.084452 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -66.926 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -656.899463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.899463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.181415 (E_RNA) where: Base-Base interactions energy: -465.558 where: short stacking energy: -190.797 Base-Backbone interact. energy: -0.521 local terms energy: -191.102826 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -56.483 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -663.651104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.651104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.013701 (E_RNA) where: Base-Base interactions energy: -466.187 where: short stacking energy: -182.746 Base-Backbone interact. energy: -0.075 local terms energy: -197.752447 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -60.263 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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -614.442914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.442914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.937319 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -183.069 Base-Backbone interact. energy: -0.115 local terms energy: -170.725013 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -636.783531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.783531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.251215 (E_RNA) where: Base-Base interactions energy: -451.412 where: short stacking energy: -193.324 Base-Backbone interact. energy: -0.090 local terms energy: -185.749061 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -57.459 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: 8, replica: 10 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -605.258252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.258252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.863959 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -167.530 Base-Backbone interact. energy: -0.122 local terms energy: -167.686309 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -54.604 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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -623.717884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.717884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.042654 (E_RNA) where: Base-Base interactions energy: -452.847 where: short stacking energy: -182.157 Base-Backbone interact. energy: -0.247 local terms energy: -170.948701 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -62.267 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -565.841235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.841235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.368973 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.724 local terms energy: -167.956286 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -46.722 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: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -714.710533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.710533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.848115 (E_RNA) where: Base-Base interactions energy: -512.249 where: short stacking energy: -214.426 Base-Backbone interact. energy: -0.112 local terms energy: -203.487132 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -66.338 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: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -692.161820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.161820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.319457 (E_RNA) where: Base-Base interactions energy: -484.807 where: short stacking energy: -201.314 Base-Backbone interact. energy: 1.159 local terms energy: -208.672079 where: bonds (distance) C4'-P energy: -34.100 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -65.518 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: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -684.307038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.307038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.844717 (E_RNA) where: Base-Base interactions energy: -480.598 where: short stacking energy: -194.460 Base-Backbone interact. energy: -0.507 local terms energy: -203.739094 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -683.033381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.762316 (E_RNA) where: Base-Base interactions energy: -478.284 where: short stacking energy: -192.899 Base-Backbone interact. energy: -0.022 local terms energy: -205.456929 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -62.458 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: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -637.629115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.629115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.267125 (E_RNA) where: Base-Base interactions energy: -459.364 where: short stacking energy: -195.306 Base-Backbone interact. energy: -0.151 local terms energy: -178.752187 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -59.374 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: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -642.305104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.305104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.882263 (E_RNA) where: Base-Base interactions energy: -446.046 where: short stacking energy: -183.017 Base-Backbone interact. energy: -0.119 local terms energy: -196.716571 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -59.264 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -629.794442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.794442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.432130 (E_RNA) where: Base-Base interactions energy: -449.168 where: short stacking energy: -188.686 Base-Backbone interact. energy: -0.578 local terms energy: -180.686719 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -34.009 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -55.859 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: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -610.105778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.105778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.374412 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -179.765 Base-Backbone interact. energy: -0.015 local terms energy: -165.687598 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -41.156 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -584.773650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.933396 (E_RNA) where: Base-Base interactions energy: -417.387 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.450 local terms energy: -167.096159 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.963 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: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -591.590469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.230238 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.066 local terms energy: -176.539310 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -40.343 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.027 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -704.070476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.070476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.275682 (E_RNA) where: Base-Base interactions energy: -492.920 where: short stacking energy: -198.949 Base-Backbone interact. energy: -0.008 local terms energy: -211.348058 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -30.450 tors. eta vs tors. theta energy: -64.133 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -687.342533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.342533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.813489 (E_RNA) where: Base-Base interactions energy: -483.551 where: short stacking energy: -191.198 Base-Backbone interact. energy: -0.156 local terms energy: -204.106222 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -56.394 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -671.177134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.177134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.572129 (E_RNA) where: Base-Base interactions energy: -475.654 where: short stacking energy: -187.650 Base-Backbone interact. energy: 2.153 local terms energy: -198.071181 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -59.657 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -659.839152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.839152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.424318 (E_RNA) where: Base-Base interactions energy: -458.311 where: short stacking energy: -188.999 Base-Backbone interact. energy: 0.465 local terms energy: -202.577735 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -59.855 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -656.400604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.400604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.608752 (E_RNA) where: Base-Base interactions energy: -464.908 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.122 local terms energy: -191.578913 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -60.034 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: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -648.398440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.398440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.024702 (E_RNA) where: Base-Base interactions energy: -456.687 where: short stacking energy: -187.245 Base-Backbone interact. energy: -0.624 local terms energy: -191.713631 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -61.534 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: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -628.954039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.954039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.529981 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -185.688 Base-Backbone interact. energy: -0.824 local terms energy: -185.772268 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -59.971 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: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -595.155159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.155159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572670 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -177.356 Base-Backbone interact. energy: -0.105 local terms energy: -168.195265 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -53.029 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -579.284360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432016 (E_RNA) where: Base-Base interactions energy: -412.637 where: short stacking energy: -157.680 Base-Backbone interact. energy: -0.573 local terms energy: -166.221380 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -37.906 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -45.266 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -596.978888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413438 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.032 local terms energy: -168.792311 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -726.382673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.382673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.732442 (E_RNA) where: Base-Base interactions energy: -510.616 where: short stacking energy: -201.733 Base-Backbone interact. energy: -2.511 local terms energy: -213.605910 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -692.563374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.563374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.778887 (E_RNA) where: Base-Base interactions energy: -489.515 where: short stacking energy: -210.308 Base-Backbone interact. energy: -0.048 local terms energy: -203.216605 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -63.464 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: 258 Temperature: 1.000000 Total energy: -684.979879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.979879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.167429 (E_RNA) where: Base-Base interactions energy: -484.931 where: short stacking energy: -196.114 Base-Backbone interact. energy: -0.038 local terms energy: -200.198707 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -41.221 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -665.026841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.026841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.216254 (E_RNA) where: Base-Base interactions energy: -463.635 where: short stacking energy: -193.639 Base-Backbone interact. energy: -0.071 local terms energy: -202.510175 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -58.422 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -669.063232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.063232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.917995 (E_RNA) where: Base-Base interactions energy: -474.921 where: short stacking energy: -183.368 Base-Backbone interact. energy: 0.437 local terms energy: -195.434868 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -32.757 tors. eta vs tors. theta energy: -59.571 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -646.849233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.849233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.608017 (E_RNA) where: Base-Base interactions energy: -454.094 where: short stacking energy: -185.008 Base-Backbone interact. energy: -0.068 local terms energy: -193.445882 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -57.906 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -630.469961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.469961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.647154 (E_RNA) where: Base-Base interactions energy: -444.873 where: short stacking energy: -185.318 Base-Backbone interact. energy: -0.129 local terms energy: -185.645805 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -39.848 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -573.715137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.745944 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -160.374 Base-Backbone interact. energy: -0.588 local terms energy: -169.546659 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -43.399 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -589.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017338 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.195 local terms energy: -165.650336 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -599.048756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.886213 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.081 local terms energy: -172.072286 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -54.150 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: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -708.702788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.702788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.992764 (E_RNA) where: Base-Base interactions energy: -492.645 where: short stacking energy: -202.252 Base-Backbone interact. energy: -0.003 local terms energy: -216.345151 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -35.980 tors. eta vs tors. theta energy: -65.193 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -695.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.333988 (E_RNA) where: Base-Base interactions energy: -483.628 where: short stacking energy: -200.620 Base-Backbone interact. energy: -0.001 local terms energy: -212.704712 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -66.424 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: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -697.680969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.680969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.830541 (E_RNA) where: Base-Base interactions energy: -486.197 where: short stacking energy: -214.152 Base-Backbone interact. energy: 0.195 local terms energy: -211.828918 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -38.917 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -67.325 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -692.600517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.600517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.881405 (E_RNA) where: Base-Base interactions energy: -473.085 where: short stacking energy: -212.186 Base-Backbone interact. energy: -0.004 local terms energy: -219.793138 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -656.293305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.293305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.845427 (E_RNA) where: Base-Base interactions energy: -454.110 where: short stacking energy: -178.288 Base-Backbone interact. energy: -0.774 local terms energy: -201.962128 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -612.934932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.934932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442278 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -180.037 Base-Backbone interact. energy: -0.137 local terms energy: -169.677373 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -54.004 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -595.741339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.741339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439976 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -174.806 Base-Backbone interact. energy: -0.786 local terms energy: -175.291220 where: bonds (distance) C4'-P energy: -33.663 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -46.449 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -600.883955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.883955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497945 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -166.016 Base-Backbone interact. energy: -0.272 local terms energy: -176.150817 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.001 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -587.867987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.203169 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -176.798 Base-Backbone interact. energy: -0.095 local terms energy: -167.817688 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -58.820 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: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -567.716474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.716474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.543929 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.851 local terms energy: -165.639475 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -49.623 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -711.808238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.808238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.040668 (E_RNA) where: Base-Base interactions energy: -497.176 where: short stacking energy: -207.261 Base-Backbone interact. energy: -0.288 local terms energy: -214.576764 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -69.257 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -696.615502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.615502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.909019 (E_RNA) where: Base-Base interactions energy: -495.898 where: short stacking energy: -213.794 Base-Backbone interact. energy: -0.161 local terms energy: -200.850171 where: bonds (distance) C4'-P energy: -33.464 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -59.928 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: 260 Temperature: 1.000000 Total energy: -679.672740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.672740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.976235 (E_RNA) where: Base-Base interactions energy: -473.335 where: short stacking energy: -205.027 Base-Backbone interact. energy: -0.266 local terms energy: -206.374451 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -665.878679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.878679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.144266 (E_RNA) where: Base-Base interactions energy: -460.254 where: short stacking energy: -186.356 Base-Backbone interact. energy: -0.035 local terms energy: -205.854780 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -57.949 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -650.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.573448 (E_RNA) where: Base-Base interactions energy: -453.272 where: short stacking energy: -195.316 Base-Backbone interact. energy: -0.186 local terms energy: -197.115233 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -41.260 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -59.065 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -614.183062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.188658 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -188.915 Base-Backbone interact. energy: -0.899 local terms energy: -192.242105 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -41.591 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -57.675 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: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -632.627148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.627148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.099055 (E_RNA) where: Base-Base interactions energy: -454.068 where: short stacking energy: -185.801 Base-Backbone interact. energy: 0.902 local terms energy: -179.933552 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -60.506 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: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -585.940696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192741 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -162.064 Base-Backbone interact. energy: 0.630 local terms energy: -181.944491 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -575.802382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.802382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552499 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.251 local terms energy: -173.601045 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -574.032477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664945 (E_RNA) where: Base-Base interactions energy: -406.055 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.982 local terms energy: -167.628183 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -702.866618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.866618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.529401 (E_RNA) where: Base-Base interactions energy: -498.983 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.250 local terms energy: -204.296323 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -695.779753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.779753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.329807 (E_RNA) where: Base-Base interactions energy: -489.233 where: short stacking energy: -201.313 Base-Backbone interact. energy: -0.127 local terms energy: -206.969857 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -58.397 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -682.842714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.842714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.800800 (E_RNA) where: Base-Base interactions energy: -485.519 where: short stacking energy: -199.216 Base-Backbone interact. energy: 0.253 local terms energy: -198.535736 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -663.976340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.976340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.276646 (E_RNA) where: Base-Base interactions energy: -476.596 where: short stacking energy: -192.271 Base-Backbone interact. energy: -0.132 local terms energy: -187.549200 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -61.910 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -641.915733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.915733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.465309 (E_RNA) where: Base-Base interactions energy: -459.833 where: short stacking energy: -183.672 Base-Backbone interact. energy: -0.310 local terms energy: -182.322424 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -639.460167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.460167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.716815 (E_RNA) where: Base-Base interactions energy: -457.787 where: short stacking energy: -184.353 Base-Backbone interact. energy: -0.833 local terms energy: -181.096948 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -28.524 tors. eta vs tors. theta energy: -58.706 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: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -611.949718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.949718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.224015 (E_RNA) where: Base-Base interactions energy: -438.364 where: short stacking energy: -177.032 Base-Backbone interact. energy: -0.168 local terms energy: -173.692153 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -57.507 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -618.590324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.590324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.332905 (E_RNA) where: Base-Base interactions energy: -444.504 where: short stacking energy: -179.568 Base-Backbone interact. energy: -0.100 local terms energy: -174.728694 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -53.296 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -560.195397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.990985 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -145.960 Base-Backbone interact. energy: -0.703 local terms energy: -172.022947 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -46.499 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: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -585.563976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.563976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.664581 (E_RNA) where: Base-Base interactions energy: -421.114 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.661 local terms energy: -164.889424 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -56.683 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -706.996791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.996791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.543230 (E_RNA) where: Base-Base interactions energy: -493.847 where: short stacking energy: -213.145 Base-Backbone interact. energy: -0.042 local terms energy: -213.654202 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -695.426085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.426085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.668732 (E_RNA) where: Base-Base interactions energy: -499.644 where: short stacking energy: -199.742 Base-Backbone interact. energy: -0.139 local terms energy: -196.885879 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -40.099 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -669.294690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.294690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.424001 (E_RNA) where: Base-Base interactions energy: -480.274 where: short stacking energy: -199.176 Base-Backbone interact. energy: -0.015 local terms energy: -189.134957 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -653.229828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.229828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.413337 (E_RNA) where: Base-Base interactions energy: -462.707 where: short stacking energy: -185.155 Base-Backbone interact. energy: 0.031 local terms energy: -191.737047 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -661.386881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.386881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.721179 (E_RNA) where: Base-Base interactions energy: -473.223 where: short stacking energy: -193.735 Base-Backbone interact. energy: 0.352 local terms energy: -188.850685 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -55.972 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: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -644.011726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.011726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.372082 (E_RNA) where: Base-Base interactions energy: -467.985 where: short stacking energy: -189.445 Base-Backbone interact. energy: -0.196 local terms energy: -176.191361 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -52.083 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: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -624.106383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.387850 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -170.524 Base-Backbone interact. energy: -0.287 local terms energy: -184.802227 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -54.442 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: 262 Temperature: 1.250000 Total energy: -598.977403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.367927 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -169.487 Base-Backbone interact. energy: -1.149 local terms energy: -169.933860 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -36.424 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.156 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: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -602.342616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.342616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.875932 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -176.121 Base-Backbone interact. energy: -0.325 local terms energy: -178.439979 where: bonds (distance) C4'-P energy: -34.730 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -550.532025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.532025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.168910 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -153.609 Base-Backbone interact. energy: 1.066 local terms energy: -155.912016 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -46.483 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: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -705.238320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.238320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.739502 (E_RNA) where: Base-Base interactions energy: -496.728 where: short stacking energy: -195.154 Base-Backbone interact. energy: -0.772 local terms energy: -208.239794 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -692.755371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.755371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.571229 (E_RNA) where: Base-Base interactions energy: -473.832 where: short stacking energy: -200.874 Base-Backbone interact. energy: -0.046 local terms energy: -219.692748 where: bonds (distance) C4'-P energy: -35.631 bonds (distance) P-C4' energy: -34.821 flat angles C4'-P-C4' energy: -49.023 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -64.928 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: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -665.065435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.065435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.197508 (E_RNA) where: Base-Base interactions energy: -469.059 where: short stacking energy: -180.004 Base-Backbone interact. energy: 0.071 local terms energy: -196.210342 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -52.521 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -680.946252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.946252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.240670 (E_RNA) where: Base-Base interactions energy: -485.389 where: short stacking energy: -208.579 Base-Backbone interact. energy: -1.429 local terms energy: -194.423336 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -64.636 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -659.129582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.129582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.574941 (E_RNA) where: Base-Base interactions energy: -453.488 where: short stacking energy: -191.495 Base-Backbone interact. energy: -0.551 local terms energy: -205.536556 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -64.443 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: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -648.641886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.641886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.948902 (E_RNA) where: Base-Base interactions energy: -450.654 where: short stacking energy: -190.826 Base-Backbone interact. energy: 0.057 local terms energy: -198.351837 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -40.383 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -59.995 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -613.675682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.675682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.883568 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -183.025 Base-Backbone interact. energy: -0.385 local terms energy: -176.315543 where: bonds (distance) C4'-P energy: -33.241 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -36.831 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -584.670716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.002893 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -158.627 Base-Backbone interact. energy: 0.045 local terms energy: -169.742331 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -48.388 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: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -582.442224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.031905 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.160 local terms energy: -177.102320 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -47.359 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: 263 Temperature: 1.350000 Total energy: -550.017105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.017105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709784 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.775 local terms energy: -144.307963 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -39.741 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: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -709.962919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.962919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.349847 (E_RNA) where: Base-Base interactions energy: -500.612 where: short stacking energy: -201.802 Base-Backbone interact. energy: -0.069 local terms energy: -209.669377 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -42.268 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -61.885 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -694.928998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.928998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.033789 (E_RNA) where: Base-Base interactions energy: -495.768 where: short stacking energy: -202.397 Base-Backbone interact. energy: -0.060 local terms energy: -199.206226 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -62.471 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -676.392588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.392588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.684856 (E_RNA) where: Base-Base interactions energy: -463.150 where: short stacking energy: -195.736 Base-Backbone interact. energy: -0.123 local terms energy: -213.411914 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -62.837 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -655.806616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.806616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.091499 (E_RNA) where: Base-Base interactions energy: -450.468 where: short stacking energy: -194.972 Base-Backbone interact. energy: -0.590 local terms energy: -205.034248 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -60.994 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -661.151614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.151614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.315574 (E_RNA) where: Base-Base interactions energy: -458.891 where: short stacking energy: -193.747 Base-Backbone interact. energy: -0.011 local terms energy: -203.413248 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -643.983201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.983201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.432002 (E_RNA) where: Base-Base interactions energy: -448.562 where: short stacking energy: -196.226 Base-Backbone interact. energy: -0.008 local terms energy: -195.861979 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -65.963 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -625.085969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.085969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.450191 (E_RNA) where: Base-Base interactions energy: -451.392 where: short stacking energy: -190.464 Base-Backbone interact. energy: -0.013 local terms energy: -174.044218 where: bonds (distance) C4'-P energy: -34.703 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -59.759 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -607.407112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.203077 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -177.135 Base-Backbone interact. energy: -0.279 local terms energy: -176.824530 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -601.729598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.232535 (E_RNA) where: Base-Base interactions energy: -430.918 where: short stacking energy: -175.571 Base-Backbone interact. energy: -0.174 local terms energy: -171.140451 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -52.446 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -578.558828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.951006 (E_RNA) where: Base-Base interactions energy: -416.276 where: short stacking energy: -163.993 Base-Backbone interact. energy: -0.526 local terms energy: -162.149449 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -36.306 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -47.914 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: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -708.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.886772 (E_RNA) where: Base-Base interactions energy: -496.033 where: short stacking energy: -208.630 Base-Backbone interact. energy: -2.721 local terms energy: -210.132675 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -63.571 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: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -691.357687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.357687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.771107 (E_RNA) where: Base-Base interactions energy: -492.365 where: short stacking energy: -205.583 Base-Backbone interact. energy: -0.005 local terms energy: -199.401054 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -30.531 tors. eta vs tors. theta energy: -60.071 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: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -696.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.547265 (E_RNA) where: Base-Base interactions energy: -483.540 where: short stacking energy: -207.103 Base-Backbone interact. energy: -0.065 local terms energy: -212.942082 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -63.401 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -657.038156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.038156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.656553 (E_RNA) where: Base-Base interactions energy: -462.618 where: short stacking energy: -195.609 Base-Backbone interact. energy: -1.521 local terms energy: -193.517090 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -60.232 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: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -655.061798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.061798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.389210 (E_RNA) where: Base-Base interactions energy: -471.763 where: short stacking energy: -195.755 Base-Backbone interact. energy: -0.024 local terms energy: -183.602433 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -624.482206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.482206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.578933 (E_RNA) where: Base-Base interactions energy: -442.288 where: short stacking energy: -178.448 Base-Backbone interact. energy: -0.017 local terms energy: -183.273736 where: bonds (distance) C4'-P energy: -31.758 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -51.726 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -618.920010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.920010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.363037 (E_RNA) where: Base-Base interactions energy: -442.148 where: short stacking energy: -184.753 Base-Backbone interact. energy: -0.066 local terms energy: -177.149831 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -36.983 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -55.015 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: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -612.492125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.492125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.223551 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -177.438 Base-Backbone interact. energy: -0.212 local terms energy: -187.396473 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -57.961 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -602.537059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.537059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.523326 (E_RNA) where: Base-Base interactions energy: -424.149 where: short stacking energy: -176.902 Base-Backbone interact. energy: -0.835 local terms energy: -178.539231 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -55.466 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -581.086134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.086134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.847799 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -166.724 Base-Backbone interact. energy: 0.127 local terms energy: -163.653280 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -53.174 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: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -707.164559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.164559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.396387 (E_RNA) where: Base-Base interactions energy: -501.995 where: short stacking energy: -218.888 Base-Backbone interact. energy: -0.046 local terms energy: -205.355770 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -29.569 tors. eta vs tors. theta energy: -67.213 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: 2, replica: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -699.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.564907 (E_RNA) where: Base-Base interactions energy: -493.524 where: short stacking energy: -213.582 Base-Backbone interact. energy: -0.151 local terms energy: -205.890710 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -34.846 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -67.000 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: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -691.310908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.310908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.245211 (E_RNA) where: Base-Base interactions energy: -487.927 where: short stacking energy: -191.332 Base-Backbone interact. energy: -0.788 local terms energy: -203.530021 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -645.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.188864 (E_RNA) where: Base-Base interactions energy: -453.837 where: short stacking energy: -178.626 Base-Backbone interact. energy: -0.297 local terms energy: -191.055811 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -61.470 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: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -651.471929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.471929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.867010 (E_RNA) where: Base-Base interactions energy: -466.619 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.081 local terms energy: -185.166625 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -41.671 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -57.950 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -626.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.777357 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -187.572 Base-Backbone interact. energy: -0.103 local terms energy: -186.117291 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -56.544 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -637.336822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.336822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.467642 (E_RNA) where: Base-Base interactions energy: -462.648 where: short stacking energy: -187.626 Base-Backbone interact. energy: -0.194 local terms energy: -174.625118 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -38.451 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -55.364 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -610.616683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.010149 (E_RNA) where: Base-Base interactions energy: -443.793 where: short stacking energy: -179.787 Base-Backbone interact. energy: 0.173 local terms energy: -167.390308 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -600.685616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.685616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322176 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.282 local terms energy: -171.926252 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -53.118 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: 266 Temperature: 1.350000 Total energy: -584.525418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.525418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.738447 (E_RNA) where: Base-Base interactions energy: -410.958 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.101 local terms energy: -174.679763 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -704.195261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.195261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.520740 (E_RNA) where: Base-Base interactions energy: -491.116 where: short stacking energy: -203.319 Base-Backbone interact. energy: 0.819 local terms energy: -214.223977 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -65.129 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: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -704.422618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.422618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.423391 (E_RNA) where: Base-Base interactions energy: -498.998 where: short stacking energy: -206.701 Base-Backbone interact. energy: -0.013 local terms energy: -206.412581 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -66.861 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: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -683.017572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.017572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.250060 (E_RNA) where: Base-Base interactions energy: -468.952 where: short stacking energy: -196.037 Base-Backbone interact. energy: -0.024 local terms energy: -214.273974 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -60.728 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -652.942317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.942317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.245361 (E_RNA) where: Base-Base interactions energy: -472.484 where: short stacking energy: -188.469 Base-Backbone interact. energy: -0.005 local terms energy: -180.756354 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -62.615 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -684.834125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.834125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.098884 (E_RNA) where: Base-Base interactions energy: -480.651 where: short stacking energy: -201.533 Base-Backbone interact. energy: -0.064 local terms energy: -204.383756 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -63.174 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -625.939628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.939628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.440422 (E_RNA) where: Base-Base interactions energy: -446.890 where: short stacking energy: -188.413 Base-Backbone interact. energy: -0.108 local terms energy: -179.443055 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -57.738 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: 267 Temperature: 1.200000 Total energy: -621.711676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.711676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.201470 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -181.571 Base-Backbone interact. energy: -0.112 local terms energy: -185.568125 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -589.777479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.425272 (E_RNA) where: Base-Base interactions energy: -435.931 where: short stacking energy: -174.569 Base-Backbone interact. energy: -0.052 local terms energy: -154.441814 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -591.395440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.395440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165372 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.225 local terms energy: -173.336706 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -51.966 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -565.264691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566145 (E_RNA) where: Base-Base interactions energy: -410.837 where: short stacking energy: -168.347 Base-Backbone interact. energy: 2.419 local terms energy: -157.147801 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -53.463 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -703.799526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.799526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.377132 (E_RNA) where: Base-Base interactions energy: -491.814 where: short stacking energy: -203.994 Base-Backbone interact. energy: -1.719 local terms energy: -210.844406 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -62.644 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: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -694.725348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.725348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.840926 (E_RNA) where: Base-Base interactions energy: -502.024 where: short stacking energy: -200.151 Base-Backbone interact. energy: -0.247 local terms energy: -192.569743 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -667.285457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.285457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.625181 (E_RNA) where: Base-Base interactions energy: -466.140 where: short stacking energy: -187.847 Base-Backbone interact. energy: -0.326 local terms energy: -201.159522 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -53.804 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: 268 Temperature: 1.050000 Total energy: -663.598572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.598572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.275745 (E_RNA) where: Base-Base interactions energy: -468.996 where: short stacking energy: -182.204 Base-Backbone interact. energy: -0.158 local terms energy: -195.122612 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -54.887 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -647.662529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.662529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.784619 (E_RNA) where: Base-Base interactions energy: -453.826 where: short stacking energy: -195.067 Base-Backbone interact. energy: 0.860 local terms energy: -194.819178 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -34.506 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -30.194 tors. eta vs tors. theta energy: -59.323 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: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -625.199675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.199675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.838707 (E_RNA) where: Base-Base interactions energy: -438.505 where: short stacking energy: -184.983 Base-Backbone interact. energy: -0.136 local terms energy: -187.198014 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -38.602 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -54.565 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -627.134590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.134590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.732366 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -183.731 Base-Backbone interact. energy: -0.074 local terms energy: -186.823034 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -38.712 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -58.737 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: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -603.488256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889231 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -186.442 Base-Backbone interact. energy: -0.180 local terms energy: -163.084185 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -40.319 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -595.118874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685505 (E_RNA) where: Base-Base interactions energy: -425.672 where: short stacking energy: -174.811 Base-Backbone interact. energy: -0.073 local terms energy: -169.941007 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -577.543149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.889108 (E_RNA) where: Base-Base interactions energy: -416.015 where: short stacking energy: -167.476 Base-Backbone interact. energy: 0.359 local terms energy: -162.232874 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -712.612799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.612799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.800549 (E_RNA) where: Base-Base interactions energy: -503.640 where: short stacking energy: -208.339 Base-Backbone interact. energy: -0.061 local terms energy: -210.099749 where: bonds (distance) C4'-P energy: -39.320 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -64.398 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -702.509728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.509728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.537294 (E_RNA) where: Base-Base interactions energy: -501.470 where: short stacking energy: -195.282 Base-Backbone interact. energy: -0.919 local terms energy: -202.148493 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -63.375 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -671.805287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.805287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.953191 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -205.952 Base-Backbone interact. energy: -0.435 local terms energy: -197.571569 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -58.609 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: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -672.686026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.686026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.440450 (E_RNA) where: Base-Base interactions energy: -469.259 where: short stacking energy: -192.507 Base-Backbone interact. energy: -0.024 local terms energy: -204.156864 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -59.501 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -661.052028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.052028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.438162 (E_RNA) where: Base-Base interactions energy: -462.743 where: short stacking energy: -189.866 Base-Backbone interact. energy: -1.724 local terms energy: -196.971250 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -60.336 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: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -645.735398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.735398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.022415 (E_RNA) where: Base-Base interactions energy: -462.844 where: short stacking energy: -186.860 Base-Backbone interact. energy: -0.096 local terms energy: -183.082483 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -55.513 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -633.807245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.807245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.273243 (E_RNA) where: Base-Base interactions energy: -449.631 where: short stacking energy: -186.164 Base-Backbone interact. energy: 0.082 local terms energy: -184.724393 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -53.975 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -613.818511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.818511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.561819 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -186.209 Base-Backbone interact. energy: -0.417 local terms energy: -175.148432 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -53.851 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -577.476772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.476772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.084193 (E_RNA) where: Base-Base interactions energy: -397.300 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.031 local terms energy: -180.753212 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -56.801 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -562.376442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004482 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.430 local terms energy: -176.482692 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -35.740 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -708.577927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.577927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.105774 (E_RNA) where: Base-Base interactions energy: -507.263 where: short stacking energy: -206.527 Base-Backbone interact. energy: -0.611 local terms energy: -201.231743 where: bonds (distance) C4'-P energy: -35.330 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -63.069 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: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -712.269612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.269612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.284374 (E_RNA) where: Base-Base interactions energy: -496.306 where: short stacking energy: -205.407 Base-Backbone interact. energy: -0.251 local terms energy: -215.727052 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -67.002 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: 270 Temperature: 1.000000 Total energy: -673.995232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.995232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.083215 (E_RNA) where: Base-Base interactions energy: -464.629 where: short stacking energy: -191.916 Base-Backbone interact. energy: -0.203 local terms energy: -209.251271 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -672.971958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.971958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.225472 (E_RNA) where: Base-Base interactions energy: -465.944 where: short stacking energy: -197.038 Base-Backbone interact. energy: -0.514 local terms energy: -206.767196 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -63.651 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: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -660.089634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.089634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.561174 (E_RNA) where: Base-Base interactions energy: -458.926 where: short stacking energy: -189.834 Base-Backbone interact. energy: -0.034 local terms energy: -201.601177 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -62.088 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -648.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.086431 (E_RNA) where: Base-Base interactions energy: -459.038 where: short stacking energy: -188.646 Base-Backbone interact. energy: -0.205 local terms energy: -189.843926 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -61.103 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -627.150959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.150959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.699654 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -178.351 Base-Backbone interact. energy: -0.094 local terms energy: -185.593893 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -57.982 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: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -596.516342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.516342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.870977 (E_RNA) where: Base-Base interactions energy: -445.484 where: short stacking energy: -182.771 Base-Backbone interact. energy: -0.117 local terms energy: -151.270032 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -48.867 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: 270 Temperature: 1.300000 Total energy: -613.609243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.609243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062616 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.335 local terms energy: -172.039709 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -50.442 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -563.064834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.496286 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.459 local terms energy: -158.576424 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -37.916 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -706.992057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.992057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.531601 (E_RNA) where: Base-Base interactions energy: -487.942 where: short stacking energy: -207.450 Base-Backbone interact. energy: -1.082 local terms energy: -218.507413 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -66.088 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -695.427825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.427825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.659274 (E_RNA) where: Base-Base interactions energy: -490.044 where: short stacking energy: -210.052 Base-Backbone interact. energy: -0.239 local terms energy: -205.376519 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -63.592 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -670.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.570462 (E_RNA) where: Base-Base interactions energy: -479.524 where: short stacking energy: -192.010 Base-Backbone interact. energy: -0.367 local terms energy: -191.679504 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -663.026887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.026887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.391232 (E_RNA) where: Base-Base interactions energy: -456.235 where: short stacking energy: -190.093 Base-Backbone interact. energy: -0.066 local terms energy: -207.090378 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -60.929 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -658.188640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.188640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.094257 (E_RNA) where: Base-Base interactions energy: -461.338 where: short stacking energy: -188.955 Base-Backbone interact. energy: -0.093 local terms energy: -197.663192 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -59.328 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -645.936574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.936574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.073822 (E_RNA) where: Base-Base interactions energy: -462.632 where: short stacking energy: -194.712 Base-Backbone interact. energy: -0.092 local terms energy: -183.349453 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -57.872 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -614.507742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.507742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.897161 (E_RNA) where: Base-Base interactions energy: -436.073 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.136 local terms energy: -178.687333 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -53.860 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -627.697015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.697015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.818770 (E_RNA) where: Base-Base interactions energy: -457.697 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.146 local terms energy: -170.975411 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -36.188 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -578.501888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133967 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.109 local terms energy: -166.332399 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -543.148868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.148868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.115742 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.075 local terms energy: -155.526260 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -48.912 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: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -711.288136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.288136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.759604 (E_RNA) where: Base-Base interactions energy: -495.396 where: short stacking energy: -218.737 Base-Backbone interact. energy: -1.970 local terms energy: -214.393317 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -67.910 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -711.670358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.670358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.085799 (E_RNA) where: Base-Base interactions energy: -505.205 where: short stacking energy: -207.896 Base-Backbone interact. energy: -0.003 local terms energy: -206.878062 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -40.094 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -60.794 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -672.837677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.837677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.079749 (E_RNA) where: Base-Base interactions energy: -476.862 where: short stacking energy: -201.756 Base-Backbone interact. energy: -0.124 local terms energy: -196.093789 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -662.435743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.435743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.690498 (E_RNA) where: Base-Base interactions energy: -466.792 where: short stacking energy: -191.044 Base-Backbone interact. energy: -0.118 local terms energy: -195.780594 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -64.278 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -656.949606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.949606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.274740 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -190.043 Base-Backbone interact. energy: 1.267 local terms energy: -197.495585 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -53.161 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -632.654168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.654168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.773156 (E_RNA) where: Base-Base interactions energy: -444.622 where: short stacking energy: -177.923 Base-Backbone interact. energy: -0.676 local terms energy: -187.475116 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -52.164 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: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -636.741545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.741545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.338626 (E_RNA) where: Base-Base interactions energy: -452.158 where: short stacking energy: -185.118 Base-Backbone interact. energy: -0.170 local terms energy: -185.009697 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -56.827 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: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -613.967247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.332732 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -184.593 Base-Backbone interact. energy: -0.276 local terms energy: -178.140765 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -57.256 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: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -555.361002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.361002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772468 (E_RNA) where: Base-Base interactions energy: -399.157 where: short stacking energy: -150.748 Base-Backbone interact. energy: 1.362 local terms energy: -157.977175 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -555.539966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431742 (E_RNA) where: Base-Base interactions energy: -385.045 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.714 local terms energy: -170.672465 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -43.585 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: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -723.352624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.352624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.506536 (E_RNA) where: Base-Base interactions energy: -498.562 where: short stacking energy: -211.579 Base-Backbone interact. energy: -0.061 local terms energy: -224.883243 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -63.506 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -684.724752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.724752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.136959 (E_RNA) where: Base-Base interactions energy: -493.788 where: short stacking energy: -208.084 Base-Backbone interact. energy: 1.168 local terms energy: -192.516821 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -686.397331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.397331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.651560 (E_RNA) where: Base-Base interactions energy: -478.516 where: short stacking energy: -197.414 Base-Backbone interact. energy: -0.145 local terms energy: -207.991067 where: bonds (distance) C4'-P energy: -37.108 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -66.266 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -650.435935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.435935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.619347 (E_RNA) where: Base-Base interactions energy: -463.315 where: short stacking energy: -183.829 Base-Backbone interact. energy: -0.123 local terms energy: -187.181331 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -36.894 flat angles C4'-P-C4' energy: -36.473 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -53.988 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -660.213865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.213865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.373866 (E_RNA) where: Base-Base interactions energy: -476.368 where: short stacking energy: -191.972 Base-Backbone interact. energy: -0.204 local terms energy: -183.802016 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -50.879 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: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -631.571825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.571825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.667149 (E_RNA) where: Base-Base interactions energy: -445.807 where: short stacking energy: -186.818 Base-Backbone interact. energy: -0.539 local terms energy: -186.321528 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -611.809871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.809871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.908145 (E_RNA) where: Base-Base interactions energy: -436.839 where: short stacking energy: -175.326 Base-Backbone interact. energy: -0.103 local terms energy: -174.966378 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -50.034 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: 6 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -625.575033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.575033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.814137 (E_RNA) where: Base-Base interactions energy: -450.065 where: short stacking energy: -193.296 Base-Backbone interact. energy: -0.176 local terms energy: -176.573260 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -600.991172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709718 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.664 local terms energy: -180.025335 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -56.311 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -603.049179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.403500 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.055 local terms energy: -172.455846 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -54.565 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: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -722.956564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.956564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.144314 (E_RNA) where: Base-Base interactions energy: -501.414 where: short stacking energy: -209.222 Base-Backbone interact. energy: 0.446 local terms energy: -222.176918 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -66.554 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -690.873888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.873888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.407770 (E_RNA) where: Base-Base interactions energy: -488.069 where: short stacking energy: -215.141 Base-Backbone interact. energy: -0.014 local terms energy: -203.325037 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -64.438 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -694.206861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.206861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.764388 (E_RNA) where: Base-Base interactions energy: -482.279 where: short stacking energy: -211.478 Base-Backbone interact. energy: -0.033 local terms energy: -212.452343 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -682.978305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.978305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.685573 (E_RNA) where: Base-Base interactions energy: -480.001 where: short stacking energy: -190.903 Base-Backbone interact. energy: -0.585 local terms energy: -203.099666 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -65.814 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: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -643.474519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.474519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.580905 (E_RNA) where: Base-Base interactions energy: -466.194 where: short stacking energy: -192.109 Base-Backbone interact. energy: -0.606 local terms energy: -176.781522 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.487 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -628.576982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.576982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.804242 (E_RNA) where: Base-Base interactions energy: -457.052 where: short stacking energy: -174.985 Base-Backbone interact. energy: -0.154 local terms energy: -171.598189 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -600.308456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.047485 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.125 local terms energy: -178.416297 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -56.557 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -628.488257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.488257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.742540 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -180.792 Base-Backbone interact. energy: -0.093 local terms energy: -177.069367 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -28.362 tors. eta vs tors. theta energy: -53.175 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: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -614.147832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.147832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.871995 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -179.664 Base-Backbone interact. energy: -0.285 local terms energy: -185.207505 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -29.779 tors. eta vs tors. theta energy: -57.567 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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -565.612931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.612931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904057 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -153.369 Base-Backbone interact. energy: -0.897 local terms energy: -168.293216 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -49.104 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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -714.281513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.281513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.476936 (E_RNA) where: Base-Base interactions energy: -509.877 where: short stacking energy: -214.158 Base-Backbone interact. energy: -0.037 local terms energy: -205.563042 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -64.402 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -693.794786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.794786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.794786 (E_RNA) where: Base-Base interactions energy: -489.463 where: short stacking energy: -203.170 Base-Backbone interact. energy: -0.276 local terms energy: -204.055304 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -62.908 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -685.346791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.346791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.813735 (E_RNA) where: Base-Base interactions energy: -479.189 where: short stacking energy: -202.332 Base-Backbone interact. energy: -1.881 local terms energy: -204.744279 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -66.800 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -681.347008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.347008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.623528 (E_RNA) where: Base-Base interactions energy: -476.703 where: short stacking energy: -203.651 Base-Backbone interact. energy: -0.015 local terms energy: -204.905795 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -66.979 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -650.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.376044 (E_RNA) where: Base-Base interactions energy: -463.936 where: short stacking energy: -180.187 Base-Backbone interact. energy: -0.520 local terms energy: -186.920351 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -35.028 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -55.224 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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -630.201857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.201857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.907643 (E_RNA) where: Base-Base interactions energy: -447.083 where: short stacking energy: -170.945 Base-Backbone interact. energy: -0.162 local terms energy: -184.662083 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -606.998489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.998489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311529 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -175.743 Base-Backbone interact. energy: 0.739 local terms energy: -161.131616 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -627.695041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.695041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.195857 (E_RNA) where: Base-Base interactions energy: -445.687 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.067 local terms energy: -182.441632 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -601.416724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.416724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.190683 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -169.791 Base-Backbone interact. energy: 0.421 local terms energy: -181.090129 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -550.281027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.281027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635508 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.421 local terms energy: -144.894555 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -44.077 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: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -712.542484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.542484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.715574 (E_RNA) where: Base-Base interactions energy: -493.843 where: short stacking energy: -213.377 Base-Backbone interact. energy: -2.148 local terms energy: -216.724576 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -65.537 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: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -691.553345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.553345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.831344 (E_RNA) where: Base-Base interactions energy: -482.374 where: short stacking energy: -202.327 Base-Backbone interact. energy: -0.458 local terms energy: -208.998525 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -36.213 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -691.431888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.431888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.997108 (E_RNA) where: Base-Base interactions energy: -485.019 where: short stacking energy: -209.522 Base-Backbone interact. energy: 0.667 local terms energy: -207.645151 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -42.672 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -65.441 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: 276 Temperature: 1.050000 Total energy: -664.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.439491 (E_RNA) where: Base-Base interactions energy: -466.394 where: short stacking energy: -192.743 Base-Backbone interact. energy: -0.013 local terms energy: -198.032060 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -63.916 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -657.574976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.574976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.087117 (E_RNA) where: Base-Base interactions energy: -463.053 where: short stacking energy: -187.473 Base-Backbone interact. energy: 1.777 local terms energy: -196.811041 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -639.083652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.083652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.049243 (E_RNA) where: Base-Base interactions energy: -453.550 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.798 local terms energy: -186.701579 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -53.605 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -637.718039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.718039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.112073 (E_RNA) where: Base-Base interactions energy: -448.087 where: short stacking energy: -179.189 Base-Backbone interact. energy: -0.312 local terms energy: -189.712328 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -597.646811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.955140 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -176.647 Base-Backbone interact. energy: -0.246 local terms energy: -178.927662 where: bonds (distance) C4'-P energy: -41.391 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -54.422 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -597.328106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.328106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.822907 (E_RNA) where: Base-Base interactions energy: -432.443 where: short stacking energy: -167.670 Base-Backbone interact. energy: 0.192 local terms energy: -165.572294 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -53.820 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: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -587.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959429 (E_RNA) where: Base-Base interactions energy: -422.150 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.456 local terms energy: -165.353300 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -712.411399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.411399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.603194 (E_RNA) where: Base-Base interactions energy: -496.860 where: short stacking energy: -216.124 Base-Backbone interact. energy: -0.080 local terms energy: -215.663053 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -67.659 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: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -711.628983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.628983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.239241 (E_RNA) where: Base-Base interactions energy: -495.188 where: short stacking energy: -204.019 Base-Backbone interact. energy: -0.014 local terms energy: -217.037359 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -38.761 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -675.108417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.108417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.200515 (E_RNA) where: Base-Base interactions energy: -480.419 where: short stacking energy: -194.269 Base-Backbone interact. energy: -0.025 local terms energy: -194.756793 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -39.986 flat angles P-C4'-P energy: -31.743 tors. eta vs tors. theta energy: -59.728 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -653.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.198484 (E_RNA) where: Base-Base interactions energy: -468.742 where: short stacking energy: -184.042 Base-Backbone interact. energy: -0.165 local terms energy: -185.290999 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -52.813 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: 277 Temperature: 1.100000 Total energy: -673.444162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.444162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.611276 (E_RNA) where: Base-Base interactions energy: -467.452 where: short stacking energy: -184.607 Base-Backbone interact. energy: -0.998 local terms energy: -205.161208 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -56.216 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: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -639.035541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.035541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.426891 (E_RNA) where: Base-Base interactions energy: -452.322 where: short stacking energy: -183.014 Base-Backbone interact. energy: -0.605 local terms energy: -186.500442 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -58.767 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: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -627.761056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.761056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998951 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.022 local terms energy: -185.684253 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -61.549 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -611.650575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.650575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.001247 (E_RNA) where: Base-Base interactions energy: -438.231 where: short stacking energy: -179.201 Base-Backbone interact. energy: -0.714 local terms energy: -173.056259 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -616.985988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.985988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.587097 (E_RNA) where: Base-Base interactions energy: -438.773 where: short stacking energy: -182.516 Base-Backbone interact. energy: -0.639 local terms energy: -178.175572 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -38.273 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -594.242044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183055 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.225 local terms energy: -166.567288 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -53.073 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: 278 Temperature: 0.900000 Total energy: -707.401903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.401903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.063868 (E_RNA) where: Base-Base interactions energy: -505.309 where: short stacking energy: -200.135 Base-Backbone interact. energy: -0.036 local terms energy: -202.719700 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -66.775 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -703.000941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.000941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.562237 (E_RNA) where: Base-Base interactions energy: -488.438 where: short stacking energy: -204.051 Base-Backbone interact. energy: -0.127 local terms energy: -214.997924 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -65.232 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -666.261915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.261915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.566881 (E_RNA) where: Base-Base interactions energy: -466.298 where: short stacking energy: -187.412 Base-Backbone interact. energy: -0.290 local terms energy: -199.978647 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -29.390 tors. eta vs tors. theta energy: -57.392 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -677.322266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.322266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.589693 (E_RNA) where: Base-Base interactions energy: -469.447 where: short stacking energy: -193.046 Base-Backbone interact. energy: -1.037 local terms energy: -207.105724 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -64.345 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: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -663.861630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.861630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.773627 (E_RNA) where: Base-Base interactions energy: -459.734 where: short stacking energy: -193.871 Base-Backbone interact. energy: -0.010 local terms energy: -205.030023 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -627.797446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.797446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.097068 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -191.472 Base-Backbone interact. energy: -0.386 local terms energy: -183.247595 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -36.742 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -57.170 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -636.111108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.111108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.815910 (E_RNA) where: Base-Base interactions energy: -447.561 where: short stacking energy: -171.459 Base-Backbone interact. energy: 0.741 local terms energy: -189.995852 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -53.853 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -621.737374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.737374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.470973 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.834 local terms energy: -185.335235 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -56.336 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -594.384586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.036200 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -161.877 Base-Backbone interact. energy: -0.683 local terms energy: -175.650630 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -46.360 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: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -597.196525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.196525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006299 (E_RNA) where: Base-Base interactions energy: -432.727 where: short stacking energy: -173.908 Base-Backbone interact. energy: 1.337 local terms energy: -166.616113 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -54.862 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -715.725813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.725813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.427565 (E_RNA) where: Base-Base interactions energy: -508.060 where: short stacking energy: -200.449 Base-Backbone interact. energy: -0.059 local terms energy: -208.308834 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -43.194 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -63.547 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -685.223089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.223089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.658432 (E_RNA) where: Base-Base interactions energy: -476.307 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.194 local terms energy: -209.157707 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -61.550 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -665.167659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.167659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.489115 (E_RNA) where: Base-Base interactions energy: -481.935 where: short stacking energy: -199.442 Base-Backbone interact. energy: -0.555 local terms energy: -182.999135 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -58.904 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -665.286509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.286509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.738144 (E_RNA) where: Base-Base interactions energy: -478.030 where: short stacking energy: -195.178 Base-Backbone interact. energy: -0.606 local terms energy: -187.101940 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -60.721 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: 279 Temperature: 1.100000 Total energy: -657.755939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.755939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.073724 (E_RNA) where: Base-Base interactions energy: -462.210 where: short stacking energy: -186.440 Base-Backbone interact. energy: -0.014 local terms energy: -195.849829 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -637.344613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.344613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.259679 (E_RNA) where: Base-Base interactions energy: -451.056 where: short stacking energy: -185.026 Base-Backbone interact. energy: -0.052 local terms energy: -188.151807 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -55.792 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -621.023013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.023013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.313148 (E_RNA) where: Base-Base interactions energy: -434.612 where: short stacking energy: -183.621 Base-Backbone interact. energy: -0.336 local terms energy: -186.364773 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -54.795 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: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -634.567426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.567426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.338697 (E_RNA) where: Base-Base interactions energy: -455.145 where: short stacking energy: -181.842 Base-Backbone interact. energy: -0.070 local terms energy: -180.124559 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -600.853184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.853184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.613799 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -182.992 Base-Backbone interact. energy: 0.320 local terms energy: -158.866612 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -53.977 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -606.887635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.887635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.781989 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -175.237 Base-Backbone interact. energy: 1.211 local terms energy: -185.530570 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -713.049446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.049446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.262405 (E_RNA) where: Base-Base interactions energy: -496.714 where: short stacking energy: -217.369 Base-Backbone interact. energy: -0.077 local terms energy: -216.470775 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -70.156 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -691.234560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.234560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.865058 (E_RNA) where: Base-Base interactions energy: -477.143 where: short stacking energy: -193.987 Base-Backbone interact. energy: -0.166 local terms energy: -214.556176 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -36.231 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -685.729953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.729953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.005199 (E_RNA) where: Base-Base interactions energy: -501.023 where: short stacking energy: -203.129 Base-Backbone interact. energy: -0.288 local terms energy: -184.694037 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -55.297 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -677.459818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.459818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.858559 (E_RNA) where: Base-Base interactions energy: -478.978 where: short stacking energy: -205.339 Base-Backbone interact. energy: -0.034 local terms energy: -198.846276 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -62.453 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -659.149124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.149124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.323210 (E_RNA) where: Base-Base interactions energy: -464.549 where: short stacking energy: -203.896 Base-Backbone interact. energy: -0.265 local terms energy: -194.508874 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -663.220182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.220182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.468958 (E_RNA) where: Base-Base interactions energy: -469.488 where: short stacking energy: -184.156 Base-Backbone interact. energy: -0.134 local terms energy: -193.846968 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -632.673441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.673441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.931667 (E_RNA) where: Base-Base interactions energy: -448.024 where: short stacking energy: -186.192 Base-Backbone interact. energy: -0.411 local terms energy: -185.497006 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -612.858594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.858594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118502 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -170.343 Base-Backbone interact. energy: 1.385 local terms energy: -184.476109 where: bonds (distance) C4'-P energy: -33.530 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -56.280 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -594.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.834207 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.471 local terms energy: -158.550629 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -53.451 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: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -592.807054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.807054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586403 (E_RNA) where: Base-Base interactions energy: -428.933 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.133 local terms energy: -164.520638 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -56.253 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: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -717.618099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.618099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.489398 (E_RNA) where: Base-Base interactions energy: -489.360 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.012 local terms energy: -229.116760 where: bonds (distance) C4'-P energy: -37.621 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -69.128 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: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -700.342593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.342593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.251846 (E_RNA) where: Base-Base interactions energy: -477.160 where: short stacking energy: -195.067 Base-Backbone interact. energy: -0.100 local terms energy: -223.991445 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -62.700 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -685.947082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.947082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.412358 (E_RNA) where: Base-Base interactions energy: -486.842 where: short stacking energy: -195.616 Base-Backbone interact. energy: 0.682 local terms energy: -200.252232 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -54.044 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -671.274822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.274822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.670332 (E_RNA) where: Base-Base interactions energy: -468.611 where: short stacking energy: -189.904 Base-Backbone interact. energy: -0.030 local terms energy: -203.029381 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -59.432 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -659.979035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.979035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.165348 (E_RNA) where: Base-Base interactions energy: -466.933 where: short stacking energy: -194.399 Base-Backbone interact. energy: -0.691 local terms energy: -193.541195 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -59.888 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: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -639.034372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.034372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.466317 (E_RNA) where: Base-Base interactions energy: -456.297 where: short stacking energy: -189.890 Base-Backbone interact. energy: -0.069 local terms energy: -183.099522 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -56.382 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: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -627.876082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.876082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.960347 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.842 local terms energy: -178.906116 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -62.170 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: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -580.001235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.489216 (E_RNA) where: Base-Base interactions energy: -423.058 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.124 local terms energy: -158.307112 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -595.098123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.098123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.720705 (E_RNA) where: Base-Base interactions energy: -420.100 where: short stacking energy: -165.025 Base-Backbone interact. energy: 0.232 local terms energy: -176.852848 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -569.979080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.979080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292785 (E_RNA) where: Base-Base interactions energy: -404.795 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.684 local terms energy: -164.813749 where: bonds (distance) C4'-P energy: -34.586 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -715.233933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.233933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.936400 (E_RNA) where: Base-Base interactions energy: -498.882 where: short stacking energy: -208.657 Base-Backbone interact. energy: -0.821 local terms energy: -216.233393 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -66.232 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -704.140698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.140698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.328308 (E_RNA) where: Base-Base interactions energy: -485.283 where: short stacking energy: -209.180 Base-Backbone interact. energy: -0.116 local terms energy: -218.928583 where: bonds (distance) C4'-P energy: -36.018 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -671.831550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.831550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.401472 (E_RNA) where: Base-Base interactions energy: -483.197 where: short stacking energy: -198.327 Base-Backbone interact. energy: -1.316 local terms energy: -187.889328 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -51.985 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -662.510497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.510497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.720241 (E_RNA) where: Base-Base interactions energy: -467.222 where: short stacking energy: -189.508 Base-Backbone interact. energy: -0.189 local terms energy: -195.309318 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -29.194 tors. eta vs tors. theta energy: -58.312 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -646.636296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.636296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.002617 (E_RNA) where: Base-Base interactions energy: -442.744 where: short stacking energy: -184.855 Base-Backbone interact. energy: -0.471 local terms energy: -203.787845 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -63.003 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -650.984357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.984357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.151039 (E_RNA) where: Base-Base interactions energy: -462.901 where: short stacking energy: -189.364 Base-Backbone interact. energy: -0.046 local terms energy: -188.204595 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -57.531 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: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -618.274431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.274431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.531561 (E_RNA) where: Base-Base interactions energy: -432.321 where: short stacking energy: -183.263 Base-Backbone interact. energy: -0.617 local terms energy: -185.594194 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -621.594667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.594667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.422181 (E_RNA) where: Base-Base interactions energy: -455.452 where: short stacking energy: -181.342 Base-Backbone interact. energy: -0.101 local terms energy: -166.869318 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -40.133 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -55.756 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -591.839839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.341289 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -169.178 Base-Backbone interact. energy: 1.051 local terms energy: -171.050116 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -54.875 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: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -560.270708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.270708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.519695 (E_RNA) where: Base-Base interactions energy: -408.921 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.458 local terms energy: -152.139975 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -705.877221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.877221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.095698 (E_RNA) where: Base-Base interactions energy: -487.557 where: short stacking energy: -205.163 Base-Backbone interact. energy: -1.600 local terms energy: -216.938697 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -33.433 tors. eta vs tors. theta energy: -66.194 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -701.752524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.752524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.206567 (E_RNA) where: Base-Base interactions energy: -487.254 where: short stacking energy: -209.863 Base-Backbone interact. energy: 0.005 local terms energy: -214.958433 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -676.205958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.205958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.626101 (E_RNA) where: Base-Base interactions energy: -486.111 where: short stacking energy: -199.121 Base-Backbone interact. energy: -1.417 local terms energy: -189.097951 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -58.189 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: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -663.553468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.553468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.979888 (E_RNA) where: Base-Base interactions energy: -469.851 where: short stacking energy: -192.500 Base-Backbone interact. energy: -0.685 local terms energy: -193.443151 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -62.438 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -659.171272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.171272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.512267 (E_RNA) where: Base-Base interactions energy: -461.259 where: short stacking energy: -190.160 Base-Backbone interact. energy: -0.147 local terms energy: -198.106842 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -38.907 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -56.472 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -634.551722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.551722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.821890 (E_RNA) where: Base-Base interactions energy: -453.503 where: short stacking energy: -181.462 Base-Backbone interact. energy: -0.011 local terms energy: -181.307948 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -61.222 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -603.311372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.311372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.636296 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -181.470 Base-Backbone interact. energy: -0.922 local terms energy: -173.032291 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -57.483 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -626.029909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.029909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.683666 (E_RNA) where: Base-Base interactions energy: -434.798 where: short stacking energy: -190.610 Base-Backbone interact. energy: -0.022 local terms energy: -191.862945 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -37.434 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -59.716 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: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -575.597408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.782329 (E_RNA) where: Base-Base interactions energy: -407.751 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.342 local terms energy: -168.688937 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -529.733790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.081057 (E_RNA) where: Base-Base interactions energy: -366.226 where: short stacking energy: -143.386 Base-Backbone interact. energy: -2.836 local terms energy: -161.019308 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -706.850175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.850175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.087755 (E_RNA) where: Base-Base interactions energy: -503.965 where: short stacking energy: -203.184 Base-Backbone interact. energy: 0.346 local terms energy: -203.468526 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -37.203 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -60.804 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -700.677508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.677508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.806335 (E_RNA) where: Base-Base interactions energy: -496.494 where: short stacking energy: -200.772 Base-Backbone interact. energy: -0.013 local terms energy: -204.299671 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -66.777 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: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -669.623687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.623687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.069404 (E_RNA) where: Base-Base interactions energy: -462.921 where: short stacking energy: -185.300 Base-Backbone interact. energy: -0.460 local terms energy: -206.688039 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -647.938181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.938181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.099632 (E_RNA) where: Base-Base interactions energy: -461.375 where: short stacking energy: -186.881 Base-Backbone interact. energy: -0.657 local terms energy: -186.068371 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -38.358 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: -56.263 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -652.037491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.037491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.115703 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -191.360 Base-Backbone interact. energy: -0.706 local terms energy: -205.157426 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -64.361 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -645.888665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.888665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.357619 (E_RNA) where: Base-Base interactions energy: -445.630 where: short stacking energy: -195.192 Base-Backbone interact. energy: -0.305 local terms energy: -200.422385 where: bonds (distance) C4'-P energy: -35.396 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -59.512 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -646.398824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.398824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.894664 (E_RNA) where: Base-Base interactions energy: -455.706 where: short stacking energy: -180.539 Base-Backbone interact. energy: -0.030 local terms energy: -191.158283 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -57.931 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -586.046882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.242426 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -179.449 Base-Backbone interact. energy: 0.333 local terms energy: -163.300669 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -559.731781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.033184 (E_RNA) where: Base-Base interactions energy: -394.177 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.235 local terms energy: -165.622148 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -47.512 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: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -546.908309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.908309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234945 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.785 local terms energy: -156.413809 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -44.713 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: 285 Temperature: 0.900000 Total energy: -711.014727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.014727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.589417 (E_RNA) where: Base-Base interactions energy: -490.666 where: short stacking energy: -202.291 Base-Backbone interact. energy: -0.014 local terms energy: -220.909471 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -64.703 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: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -689.962604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.962604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.777165 (E_RNA) where: Base-Base interactions energy: -482.755 where: short stacking energy: -204.327 Base-Backbone interact. energy: -0.010 local terms energy: -208.012991 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -37.221 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -663.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.016345 (E_RNA) where: Base-Base interactions energy: -464.138 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.004 local terms energy: -199.874081 where: bonds (distance) C4'-P energy: -35.412 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -57.936 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: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -644.035713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.035713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.322659 (E_RNA) where: Base-Base interactions energy: -452.924 where: short stacking energy: -182.654 Base-Backbone interact. energy: 0.113 local terms energy: -191.512547 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -29.866 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -658.854400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.854400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.472319 (E_RNA) where: Base-Base interactions energy: -472.554 where: short stacking energy: -199.872 Base-Backbone interact. energy: -0.042 local terms energy: -186.876226 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -55.682 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: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -650.064456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.064456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.337414 (E_RNA) where: Base-Base interactions energy: -462.387 where: short stacking energy: -182.661 Base-Backbone interact. energy: -0.097 local terms energy: -187.853437 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -57.372 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -621.682938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.682938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.096908 (E_RNA) where: Base-Base interactions energy: -448.551 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.021 local terms energy: -173.524845 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -37.648 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -55.487 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: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -582.873511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.255151 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.664 local terms energy: -158.737567 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -48.454 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: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -545.002820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.002820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376814 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.624 local terms energy: -165.830749 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -39.630 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: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -571.257941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.257941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695365 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.438 local terms energy: -166.464443 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -48.498 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -709.349513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.349513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.641468 (E_RNA) where: Base-Base interactions energy: -488.464 where: short stacking energy: -207.877 Base-Backbone interact. energy: -0.009 local terms energy: -221.168643 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -695.898703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.898703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.648341 (E_RNA) where: Base-Base interactions energy: -483.316 where: short stacking energy: -200.820 Base-Backbone interact. energy: 0.274 local terms energy: -213.606573 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -41.573 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -64.101 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -684.849375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.849375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.085500 (E_RNA) where: Base-Base interactions energy: -477.556 where: short stacking energy: -201.900 Base-Backbone interact. energy: -0.461 local terms energy: -207.068187 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -64.144 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -645.080468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.080468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.187156 (E_RNA) where: Base-Base interactions energy: -451.285 where: short stacking energy: -186.876 Base-Backbone interact. energy: -0.007 local terms energy: -193.894460 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -55.897 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: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -664.864126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.864126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.008552 (E_RNA) where: Base-Base interactions energy: -478.315 where: short stacking energy: -194.799 Base-Backbone interact. energy: -0.576 local terms energy: -186.117772 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -63.251 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -641.812726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.812726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.580346 (E_RNA) where: Base-Base interactions energy: -446.598 where: short stacking energy: -186.042 Base-Backbone interact. energy: -0.543 local terms energy: -195.439117 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -58.967 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -625.808234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.808234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.794654 (E_RNA) where: Base-Base interactions energy: -449.881 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.607 local terms energy: -176.306858 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -54.726 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: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -621.126495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.126495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.886195 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -179.603 Base-Backbone interact. energy: -0.057 local terms energy: -190.333082 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -61.095 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: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -567.074857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.074857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315161 (E_RNA) where: Base-Base interactions energy: -395.299 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.067 local terms energy: -171.949434 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -40.894 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -567.381008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.650008 (E_RNA) where: Base-Base interactions energy: -397.365 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.144 local terms energy: -170.141309 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -42.213 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -706.860857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.860857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.193238 (E_RNA) where: Base-Base interactions energy: -491.931 where: short stacking energy: -214.100 Base-Backbone interact. energy: -2.556 local terms energy: -212.706327 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -66.342 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: 287 Temperature: 0.950000 Total energy: -697.634067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.634067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.813784 (E_RNA) where: Base-Base interactions energy: -489.193 where: short stacking energy: -197.205 Base-Backbone interact. energy: -0.002 local terms energy: -208.618734 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -37.622 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -696.229089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.229089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.561735 (E_RNA) where: Base-Base interactions energy: -490.384 where: short stacking energy: -205.568 Base-Backbone interact. energy: -0.016 local terms energy: -206.162124 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -67.599 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: 287 Temperature: 1.050000 Total energy: -666.813874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.813874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.335251 (E_RNA) where: Base-Base interactions energy: -465.237 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.214 local terms energy: -201.884222 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -64.998 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -638.361215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.361215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.691309 (E_RNA) where: Base-Base interactions energy: -445.300 where: short stacking energy: -178.092 Base-Backbone interact. energy: -0.413 local terms energy: -192.978678 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -53.994 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -647.991744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.991744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.630616 (E_RNA) where: Base-Base interactions energy: -464.569 where: short stacking energy: -197.244 Base-Backbone interact. energy: -0.021 local terms energy: -184.040385 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -61.058 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -614.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.355145 (E_RNA) where: Base-Base interactions energy: -440.033 where: short stacking energy: -181.556 Base-Backbone interact. energy: -0.098 local terms energy: -175.224166 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -58.956 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: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -623.642590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.642590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.243826 (E_RNA) where: Base-Base interactions energy: -434.091 where: short stacking energy: -184.574 Base-Backbone interact. energy: -0.483 local terms energy: -189.670016 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -59.194 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: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -572.788744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.508364 (E_RNA) where: Base-Base interactions energy: -408.096 where: short stacking energy: -161.294 Base-Backbone interact. energy: -0.791 local terms energy: -164.621371 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -39.322 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -47.274 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: 287 Temperature: 1.350000 Total energy: -574.310030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.310030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712836 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -165.271 Base-Backbone interact. energy: 1.502 local terms energy: -169.702899 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.139 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: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -716.507090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.507090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.790010 (E_RNA) where: Base-Base interactions energy: -505.505 where: short stacking energy: -205.910 Base-Backbone interact. energy: -1.056 local terms energy: -210.229167 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -62.708 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -705.670836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.670836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.047094 (E_RNA) where: Base-Base interactions energy: -501.348 where: short stacking energy: -214.519 Base-Backbone interact. energy: -0.884 local terms energy: -203.814622 where: bonds (distance) C4'-P energy: -35.041 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -64.538 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: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -683.448822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.448822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.687432 (E_RNA) where: Base-Base interactions energy: -478.854 where: short stacking energy: -190.304 Base-Backbone interact. energy: -0.044 local terms energy: -204.788937 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -56.442 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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -681.481891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.481891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.842289 (E_RNA) where: Base-Base interactions energy: -475.190 where: short stacking energy: -209.815 Base-Backbone interact. energy: -0.229 local terms energy: -206.422689 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -60.432 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: 288 Temperature: 1.100000 Total energy: -642.657505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.657505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.019058 (E_RNA) where: Base-Base interactions energy: -452.987 where: short stacking energy: -178.704 Base-Backbone interact. energy: -0.228 local terms energy: -189.804252 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -57.800 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -635.943664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.943664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.326255 (E_RNA) where: Base-Base interactions energy: -450.165 where: short stacking energy: -193.882 Base-Backbone interact. energy: 0.058 local terms energy: -186.218927 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -64.759 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -642.442329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.972831 (E_RNA) where: Base-Base interactions energy: -455.037 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.095 local terms energy: -187.841063 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -57.588 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -628.769550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.769550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.931095 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -175.240 Base-Backbone interact. energy: -0.052 local terms energy: -192.402741 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -59.774 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: 288 Temperature: 1.300000 Total energy: -586.370872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.882915 (E_RNA) where: Base-Base interactions energy: -419.088 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.906 local terms energy: -166.888845 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -47.652 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: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -548.636760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.636760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818717 (E_RNA) where: Base-Base interactions energy: -389.339 where: short stacking energy: -150.501 Base-Backbone interact. energy: -0.743 local terms energy: -158.737103 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -709.277330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.277330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.614302 (E_RNA) where: Base-Base interactions energy: -487.423 where: short stacking energy: -207.446 Base-Backbone interact. energy: -0.268 local terms energy: -221.923208 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -38.536 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -65.236 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -687.600270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.600270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.057894 (E_RNA) where: Base-Base interactions energy: -477.362 where: short stacking energy: -204.757 Base-Backbone interact. energy: -0.167 local terms energy: -210.528870 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -59.694 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -684.568447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.568447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.172248 (E_RNA) where: Base-Base interactions energy: -477.159 where: short stacking energy: -206.143 Base-Backbone interact. energy: -0.154 local terms energy: -207.859241 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -60.158 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -674.010258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.010258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.205271 (E_RNA) where: Base-Base interactions energy: -472.029 where: short stacking energy: -199.316 Base-Backbone interact. energy: -0.039 local terms energy: -202.136615 where: bonds (distance) C4'-P energy: -32.579 bonds (distance) P-C4' energy: -33.470 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -65.421 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -645.223648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.223648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.679217 (E_RNA) where: Base-Base interactions energy: -461.946 where: short stacking energy: -187.886 Base-Backbone interact. energy: -0.363 local terms energy: -183.370381 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -53.712 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -644.388163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.388163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.010137 (E_RNA) where: Base-Base interactions energy: -461.562 where: short stacking energy: -180.905 Base-Backbone interact. energy: -0.123 local terms energy: -183.324872 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -57.291 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: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -626.620016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.620016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.453087 (E_RNA) where: Base-Base interactions energy: -446.295 where: short stacking energy: -181.962 Base-Backbone interact. energy: -0.198 local terms energy: -180.959935 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -56.200 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -579.269775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.269775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.697891 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.787 local terms energy: -177.274854 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -592.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.867310 (E_RNA) where: Base-Base interactions energy: -428.171 where: short stacking energy: -170.845 Base-Backbone interact. energy: -1.035 local terms energy: -163.661353 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -538.971122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.971122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.188970 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.779 local terms energy: -162.492646 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -704.560757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.560757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.998245 (E_RNA) where: Base-Base interactions energy: -489.187 where: short stacking energy: -202.869 Base-Backbone interact. energy: -0.152 local terms energy: -215.658945 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -62.845 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: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -700.044773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.044773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.135491 (E_RNA) where: Base-Base interactions energy: -496.948 where: short stacking energy: -195.050 Base-Backbone interact. energy: -0.342 local terms energy: -202.845331 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -58.568 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -690.245372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.245372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.702146 (E_RNA) where: Base-Base interactions energy: -485.714 where: short stacking energy: -196.923 Base-Backbone interact. energy: -0.108 local terms energy: -204.880374 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -66.315 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: 290 Temperature: 1.050000 Total energy: -670.754836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.754836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.022653 (E_RNA) where: Base-Base interactions energy: -471.573 where: short stacking energy: -184.495 Base-Backbone interact. energy: -0.678 local terms energy: -198.771643 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -61.903 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -650.100601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.100601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.449993 (E_RNA) where: Base-Base interactions energy: -450.539 where: short stacking energy: -181.062 Base-Backbone interact. energy: -0.784 local terms energy: -199.126827 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -59.031 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -627.584026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.584026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.042824 (E_RNA) where: Base-Base interactions energy: -448.136 where: short stacking energy: -180.738 Base-Backbone interact. energy: -1.012 local terms energy: -178.894097 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -31.350 tors. eta vs tors. theta energy: -52.741 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: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -642.442690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.442690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.572695 (E_RNA) where: Base-Base interactions energy: -458.000 where: short stacking energy: -187.999 Base-Backbone interact. energy: 0.430 local terms energy: -186.002384 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -539.823508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.823508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404885 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -149.604 Base-Backbone interact. energy: 0.605 local terms energy: -173.617091 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -42.148 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: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -605.518553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.518553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032606 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.485 local terms energy: -175.832160 where: bonds (distance) C4'-P energy: -33.639 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -556.147932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146231 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.153 local terms energy: -149.196796 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -40.219 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: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -718.819424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.819424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.232209 (E_RNA) where: Base-Base interactions energy: -506.401 where: short stacking energy: -206.667 Base-Backbone interact. energy: -0.021 local terms energy: -212.811167 where: bonds (distance) C4'-P energy: -34.392 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -64.814 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -705.261629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.261629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.367774 (E_RNA) where: Base-Base interactions energy: -496.081 where: short stacking energy: -204.133 Base-Backbone interact. energy: -0.268 local terms energy: -209.019164 where: bonds (distance) C4'-P energy: -32.189 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -62.644 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: 291 Temperature: 1.000000 Total energy: -688.338795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.338795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.570067 (E_RNA) where: Base-Base interactions energy: -480.890 where: short stacking energy: -205.924 Base-Backbone interact. energy: -0.055 local terms energy: -207.625632 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -66.027 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: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -672.591235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.591235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.014836 (E_RNA) where: Base-Base interactions energy: -480.299 where: short stacking energy: -195.381 Base-Backbone interact. energy: -1.486 local terms energy: -191.229225 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -55.954 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: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -672.123188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.123188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.946906 (E_RNA) where: Base-Base interactions energy: -468.418 where: short stacking energy: -192.600 Base-Backbone interact. energy: -0.529 local terms energy: -204.000508 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -36.096 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -61.518 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -636.737939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.737939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.184680 (E_RNA) where: Base-Base interactions energy: -452.800 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.372 local terms energy: -184.012474 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -58.838 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -642.552338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.552338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.974150 (E_RNA) where: Base-Base interactions energy: -464.963 where: short stacking energy: -201.810 Base-Backbone interact. energy: -0.437 local terms energy: -177.573970 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -616.287896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.772217 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -175.891 Base-Backbone interact. energy: -1.030 local terms energy: -175.532465 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -583.722388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.722388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.274970 (E_RNA) where: Base-Base interactions energy: -422.863 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.151 local terms energy: -161.261206 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -49.113 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: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -572.705560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.451075 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.076 local terms energy: -160.381067 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -47.055 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: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -703.551999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.551999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.781251 (E_RNA) where: Base-Base interactions energy: -494.340 where: short stacking energy: -209.902 Base-Backbone interact. energy: 0.186 local terms energy: -209.627497 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -40.592 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -66.274 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -696.019978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.019978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.178353 (E_RNA) where: Base-Base interactions energy: -488.691 where: short stacking energy: -203.192 Base-Backbone interact. energy: -0.210 local terms energy: -207.277092 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -39.988 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -62.582 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: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -701.951399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.951399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.050035 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -207.383 Base-Backbone interact. energy: 1.713 local terms energy: -212.160534 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -62.786 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -675.008626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.008626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.279994 (E_RNA) where: Base-Base interactions energy: -469.526 where: short stacking energy: -196.030 Base-Backbone interact. energy: -0.559 local terms energy: -205.194729 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -64.107 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: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -643.204630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.204630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.620582 (E_RNA) where: Base-Base interactions energy: -447.046 where: short stacking energy: -185.482 Base-Backbone interact. energy: -0.053 local terms energy: -196.522385 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -656.374800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.374800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.516865 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -193.480 Base-Backbone interact. energy: -0.019 local terms energy: -198.675487 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -65.406 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -628.167154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.167154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.071701 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -186.881 Base-Backbone interact. energy: -0.411 local terms energy: -185.607882 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -35.801 flat angles C4'-P-C4' energy: -36.828 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -54.618 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -613.911841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.223029 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.463 local terms energy: -186.300201 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -34.043 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -50.157 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: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -573.334117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.023539 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -159.540 Base-Backbone interact. energy: -0.323 local terms energy: -154.934096 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -52.724 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: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -592.116031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784365 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -166.646 Base-Backbone interact. energy: 1.231 local terms energy: -155.618334 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -52.654 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: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -708.849106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.849106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.894551 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -204.241 Base-Backbone interact. energy: -0.273 local terms energy: -213.595721 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -695.587639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.587639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.070553 (E_RNA) where: Base-Base interactions energy: -492.642 where: short stacking energy: -200.573 Base-Backbone interact. energy: -0.093 local terms energy: -203.335718 where: bonds (distance) C4'-P energy: -37.090 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -689.427189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.427189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.638905 (E_RNA) where: Base-Base interactions energy: -480.864 where: short stacking energy: -200.622 Base-Backbone interact. energy: -0.787 local terms energy: -207.988499 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -65.275 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: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -643.659696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.659696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.026017 (E_RNA) where: Base-Base interactions energy: -459.414 where: short stacking energy: -184.419 Base-Backbone interact. energy: -0.271 local terms energy: -184.340871 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -659.486640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.486640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.743864 (E_RNA) where: Base-Base interactions energy: -474.389 where: short stacking energy: -187.720 Base-Backbone interact. energy: -0.064 local terms energy: -185.290533 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -38.939 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -645.772581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.772581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.008379 (E_RNA) where: Base-Base interactions energy: -462.731 where: short stacking energy: -188.942 Base-Backbone interact. energy: -0.302 local terms energy: -182.976035 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -55.347 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -626.965622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.965622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.166131 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -186.700 Base-Backbone interact. energy: 2.111 local terms energy: -194.652986 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -592.367073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.367073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587181 (E_RNA) where: Base-Base interactions energy: -417.727 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.892 local terms energy: -173.967489 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -48.485 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -569.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819034 (E_RNA) where: Base-Base interactions energy: -415.995 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.436 local terms energy: -154.387625 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -581.501105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037647 (E_RNA) where: Base-Base interactions energy: -400.379 where: short stacking energy: -174.973 Base-Backbone interact. energy: -0.302 local terms energy: -181.356567 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -56.344 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: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -715.533033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.533033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.846814 (E_RNA) where: Base-Base interactions energy: -499.050 where: short stacking energy: -210.941 Base-Backbone interact. energy: -0.038 local terms energy: -216.758701 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -44.811 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -63.551 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: 294 Temperature: 0.950000 Total energy: -693.889687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.889687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.462892 (E_RNA) where: Base-Base interactions energy: -481.276 where: short stacking energy: -205.003 Base-Backbone interact. energy: -0.616 local terms energy: -212.571417 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -673.784406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.162367 (E_RNA) where: Base-Base interactions energy: -468.492 where: short stacking energy: -201.148 Base-Backbone interact. energy: -0.865 local terms energy: -204.805069 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -58.959 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: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -656.826532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.826532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.266186 (E_RNA) where: Base-Base interactions energy: -458.965 where: short stacking energy: -181.282 Base-Backbone interact. energy: 0.397 local terms energy: -198.698447 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -653.295902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.295902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.491191 (E_RNA) where: Base-Base interactions energy: -460.763 where: short stacking energy: -179.072 Base-Backbone interact. energy: -0.016 local terms energy: -192.712583 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -61.909 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -653.861425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.861425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.132368 (E_RNA) where: Base-Base interactions energy: -469.640 where: short stacking energy: -197.236 Base-Backbone interact. energy: 0.921 local terms energy: -185.413124 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -61.164 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -596.397098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.397098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.756002 (E_RNA) where: Base-Base interactions energy: -438.437 where: short stacking energy: -181.905 Base-Backbone interact. energy: -0.314 local terms energy: -158.004681 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.402 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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -621.112566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.112566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.593207 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -178.984 Base-Backbone interact. energy: 0.747 local terms energy: -195.303082 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -52.171 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -594.781400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.795849 (E_RNA) where: Base-Base interactions energy: -420.469 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.047 local terms energy: -175.279873 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -49.974 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: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -563.423699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.192686 (E_RNA) where: Base-Base interactions energy: -394.074 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.196 local terms energy: -169.922921 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -43.668 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: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -708.645744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.645744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.121052 (E_RNA) where: Base-Base interactions energy: -492.675 where: short stacking energy: -198.941 Base-Backbone interact. energy: -0.926 local terms energy: -215.520289 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -60.816 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: 295 Temperature: 0.950000 Total energy: -686.037521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.037521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.508907 (E_RNA) where: Base-Base interactions energy: -480.457 where: short stacking energy: -194.606 Base-Backbone interact. energy: 1.973 local terms energy: -208.025820 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -42.546 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -62.842 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: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -686.097254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.097254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.330544 (E_RNA) where: Base-Base interactions energy: -488.793 where: short stacking energy: -208.158 Base-Backbone interact. energy: -0.118 local terms energy: -197.419815 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -37.373 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -58.775 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: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -660.085040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.085040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.581470 (E_RNA) where: Base-Base interactions energy: -454.455 where: short stacking energy: -197.448 Base-Backbone interact. energy: -0.078 local terms energy: -206.048375 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -62.665 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: 295 Temperature: 1.100000 Total energy: -656.786741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.786741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.981479 (E_RNA) where: Base-Base interactions energy: -460.206 where: short stacking energy: -200.142 Base-Backbone interact. energy: -0.214 local terms energy: -196.561501 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -39.530 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -636.113849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.113849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.619277 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -178.478 Base-Backbone interact. energy: -0.156 local terms energy: -178.311153 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -54.112 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -581.478507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.952422 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.218 local terms energy: -162.236829 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -50.513 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -592.864656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.864656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048712 (E_RNA) where: Base-Base interactions energy: -423.902 where: short stacking energy: -164.914 Base-Backbone interact. energy: -1.083 local terms energy: -168.064031 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -601.590051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.590051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.905211 (E_RNA) where: Base-Base interactions energy: -431.219 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.100 local terms energy: -170.586459 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -53.113 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: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -582.864498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.147141 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.041 local terms energy: -159.946543 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -40.073 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -55.050 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -707.063950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.063950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.536583 (E_RNA) where: Base-Base interactions energy: -491.602 where: short stacking energy: -214.953 Base-Backbone interact. energy: -0.005 local terms energy: -215.930175 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -65.035 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: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -702.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.574703 (E_RNA) where: Base-Base interactions energy: -487.319 where: short stacking energy: -205.681 Base-Backbone interact. energy: -0.008 local terms energy: -215.247454 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -64.271 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: 296 Temperature: 1.000000 Total energy: -681.975556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.236817 (E_RNA) where: Base-Base interactions energy: -468.713 where: short stacking energy: -181.685 Base-Backbone interact. energy: -1.187 local terms energy: -212.336881 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -57.820 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: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -682.318469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.318469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.771085 (E_RNA) where: Base-Base interactions energy: -489.918 where: short stacking energy: -201.773 Base-Backbone interact. energy: -0.122 local terms energy: -192.731292 where: bonds (distance) C4'-P energy: -36.147 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -57.267 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: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -652.235558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.235558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.649809 (E_RNA) where: Base-Base interactions energy: -455.485 where: short stacking energy: -188.580 Base-Backbone interact. energy: -0.027 local terms energy: -197.137349 where: bonds (distance) C4'-P energy: -42.192 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -57.623 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: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -658.179406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.179406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.494634 (E_RNA) where: Base-Base interactions energy: -464.065 where: short stacking energy: -197.763 Base-Backbone interact. energy: 0.187 local terms energy: -194.616073 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -57.099 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -601.306844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.463997 (E_RNA) where: Base-Base interactions energy: -424.719 where: short stacking energy: -172.201 Base-Backbone interact. energy: -0.160 local terms energy: -176.584426 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -49.737 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: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -570.674643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.733510 (E_RNA) where: Base-Base interactions energy: -408.325 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.412 local terms energy: -163.996999 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -595.697916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.697916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185163 (E_RNA) where: Base-Base interactions energy: -438.784 where: short stacking energy: -173.023 Base-Backbone interact. energy: 2.254 local terms energy: -160.655422 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -564.984833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.984833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.996886 (E_RNA) where: Base-Base interactions energy: -394.830 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.113 local terms energy: -171.054028 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -706.777115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.777115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.948568 (E_RNA) where: Base-Base interactions energy: -484.632 where: short stacking energy: -196.056 Base-Backbone interact. energy: -0.077 local terms energy: -222.239321 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -65.731 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: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -700.263421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.263421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.774512 (E_RNA) where: Base-Base interactions energy: -486.639 where: short stacking energy: -198.321 Base-Backbone interact. energy: -0.256 local terms energy: -213.879910 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -64.928 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -688.101117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.101117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.160610 (E_RNA) where: Base-Base interactions energy: -484.782 where: short stacking energy: -198.197 Base-Backbone interact. energy: -0.156 local terms energy: -203.222007 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -46.002 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -649.906586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.906586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.316711 (E_RNA) where: Base-Base interactions energy: -457.102 where: short stacking energy: -185.590 Base-Backbone interact. energy: 0.395 local terms energy: -194.610217 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -34.008 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -664.990639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.990639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.906510 (E_RNA) where: Base-Base interactions energy: -477.525 where: short stacking energy: -197.321 Base-Backbone interact. energy: 2.805 local terms energy: -191.186527 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -653.228025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.228025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.554964 (E_RNA) where: Base-Base interactions energy: -462.241 where: short stacking energy: -203.421 Base-Backbone interact. energy: -0.333 local terms energy: -190.981143 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -62.529 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -586.653043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328155 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -170.868 Base-Backbone interact. energy: 0.213 local terms energy: -161.717013 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -48.052 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -594.383949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.383949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984538 (E_RNA) where: Base-Base interactions energy: -419.484 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.125 local terms energy: -175.375660 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -52.826 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: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -598.220975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511374 (E_RNA) where: Base-Base interactions energy: -429.294 where: short stacking energy: -169.851 Base-Backbone interact. energy: 0.199 local terms energy: -169.415912 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -53.969 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -567.520752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911030 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -160.806 Base-Backbone interact. energy: -1.601 local terms energy: -159.959758 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -42.682 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: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -707.819307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.819307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.293967 (E_RNA) where: Base-Base interactions energy: -500.064 where: short stacking energy: -204.858 Base-Backbone interact. energy: 0.469 local terms energy: -208.698945 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -63.077 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -704.213874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.213874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.448321 (E_RNA) where: Base-Base interactions energy: -498.854 where: short stacking energy: -211.632 Base-Backbone interact. energy: 0.033 local terms energy: -205.627496 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -64.216 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -683.371478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.371478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.713828 (E_RNA) where: Base-Base interactions energy: -484.784 where: short stacking energy: -193.941 Base-Backbone interact. energy: -1.123 local terms energy: -197.807508 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -29.806 tors. eta vs tors. theta energy: -61.892 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: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -663.179912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.179912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.465471 (E_RNA) where: Base-Base interactions energy: -468.813 where: short stacking energy: -190.778 Base-Backbone interact. energy: -0.620 local terms energy: -194.032815 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -30.782 tors. eta vs tors. theta energy: -56.842 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -668.581101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.581101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.323816 (E_RNA) where: Base-Base interactions energy: -472.813 where: short stacking energy: -189.462 Base-Backbone interact. energy: -0.002 local terms energy: -197.508526 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -65.554 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -619.638443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.638443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.762793 (E_RNA) where: Base-Base interactions energy: -439.773 where: short stacking energy: -177.226 Base-Backbone interact. energy: -0.020 local terms energy: -179.969828 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -53.972 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -618.791173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.791173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.232150 (E_RNA) where: Base-Base interactions energy: -450.185 where: short stacking energy: -184.401 Base-Backbone interact. energy: -0.905 local terms energy: -168.141897 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -590.246998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.246998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.326280 (E_RNA) where: Base-Base interactions energy: -434.211 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.229 local terms energy: -156.886525 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -53.653 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: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -581.880732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.880732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.419037 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.213 local terms energy: -173.942475 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.768 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -543.849703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370671 (E_RNA) where: Base-Base interactions energy: -386.429 where: short stacking energy: -146.057 Base-Backbone interact. energy: -0.147 local terms energy: -157.795250 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -36.068 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: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -707.491653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.491653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.990582 (E_RNA) where: Base-Base interactions energy: -494.756 where: short stacking energy: -205.000 Base-Backbone interact. energy: -0.903 local terms energy: -212.331873 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -36.110 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -66.038 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -698.907158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.907158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.756283 (E_RNA) where: Base-Base interactions energy: -483.118 where: short stacking energy: -209.218 Base-Backbone interact. energy: -0.034 local terms energy: -216.604458 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -686.040108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.040108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.757811 (E_RNA) where: Base-Base interactions energy: -479.972 where: short stacking energy: -196.889 Base-Backbone interact. energy: 0.042 local terms energy: -206.828514 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -38.682 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -59.566 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: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -665.316551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.316551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.688897 (E_RNA) where: Base-Base interactions energy: -471.104 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.004 local terms energy: -194.580509 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -649.882258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.882258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.336489 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -194.187 Base-Backbone interact. energy: -0.088 local terms energy: -204.051672 where: bonds (distance) C4'-P energy: -33.591 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -61.016 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -619.111288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.111288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.379650 (E_RNA) where: Base-Base interactions energy: -438.928 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.198 local terms energy: -180.254333 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.145 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: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -633.860542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.860542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.802148 (E_RNA) where: Base-Base interactions energy: -450.708 where: short stacking energy: -189.470 Base-Backbone interact. energy: 2.132 local terms energy: -186.225744 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -57.107 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -582.779513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.779513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.598822 (E_RNA) where: Base-Base interactions energy: -411.932 where: short stacking energy: -160.675 Base-Backbone interact. energy: -1.441 local terms energy: -170.225665 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -30.061 tors. eta vs tors. theta energy: -52.477 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -550.750728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.205178 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.637 local terms energy: -165.771569 where: bonds (distance) C4'-P energy: -33.506 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -44.151 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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -576.612453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.612453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814591 (E_RNA) where: Base-Base interactions energy: -407.384 where: short stacking energy: -151.606 Base-Backbone interact. energy: 0.387 local terms energy: -169.817559 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -44.627 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -711.860828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.860828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.273677 (E_RNA) where: Base-Base interactions energy: -499.615 where: short stacking energy: -209.642 Base-Backbone interact. energy: -0.014 local terms energy: -212.645311 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -696.199298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.199298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.680513 (E_RNA) where: Base-Base interactions energy: -494.052 where: short stacking energy: -211.362 Base-Backbone interact. energy: -0.114 local terms energy: -202.514914 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -64.233 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -689.832366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.832366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.081182 (E_RNA) where: Base-Base interactions energy: -484.327 where: short stacking energy: -198.582 Base-Backbone interact. energy: 0.849 local terms energy: -206.603143 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -56.917 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -681.493158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.493158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.746050 (E_RNA) where: Base-Base interactions energy: -477.323 where: short stacking energy: -216.784 Base-Backbone interact. energy: -0.007 local terms energy: -204.415374 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -66.841 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -650.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.313428 (E_RNA) where: Base-Base interactions energy: -455.114 where: short stacking energy: -190.990 Base-Backbone interact. energy: 0.140 local terms energy: -196.339721 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -56.604 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -652.773627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.773627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.268486 (E_RNA) where: Base-Base interactions energy: -459.773 where: short stacking energy: -198.740 Base-Backbone interact. energy: -0.413 local terms energy: -193.082120 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -36.335 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -61.120 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -595.705512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.705512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.158926 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -170.138 Base-Backbone interact. energy: -0.103 local terms energy: -172.192097 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -37.957 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -46.789 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -602.913805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448615 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.195 local terms energy: -174.737884 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -601.848117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966443 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -173.168 Base-Backbone interact. energy: 0.838 local terms energy: -165.004318 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.425 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -555.385058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865770 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.722 local terms energy: -156.759705 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -704.030807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.030807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.433843 (E_RNA) where: Base-Base interactions energy: -497.976 where: short stacking energy: -198.832 Base-Backbone interact. energy: -0.025 local terms energy: -206.433217 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -61.530 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -689.657140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.657140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.489576 (E_RNA) where: Base-Base interactions energy: -478.491 where: short stacking energy: -195.649 Base-Backbone interact. energy: -0.044 local terms energy: -211.953734 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -59.676 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -670.251861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.251861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.447655 (E_RNA) where: Base-Base interactions energy: -464.662 where: short stacking energy: -190.711 Base-Backbone interact. energy: -0.037 local terms energy: -205.749302 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -61.115 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -647.663780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.663780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.075853 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -180.728 Base-Backbone interact. energy: -0.806 local terms energy: -197.918930 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -56.011 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -657.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.668171 (E_RNA) where: Base-Base interactions energy: -455.349 where: short stacking energy: -187.972 Base-Backbone interact. energy: -0.288 local terms energy: -202.031116 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -56.248 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -638.137319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.137319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.304619 (E_RNA) where: Base-Base interactions energy: -445.640 where: short stacking energy: -178.896 Base-Backbone interact. energy: -0.161 local terms energy: -192.503041 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -59.485 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: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -589.749288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.749288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.434675 (E_RNA) where: Base-Base interactions energy: -415.672 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.965 local terms energy: -173.797287 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -615.685987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.685987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.855224 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.127 local terms energy: -186.145805 where: bonds (distance) C4'-P energy: -37.117 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -54.766 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -555.139834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.139834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676799 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.354 local terms energy: -163.401528 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -44.531 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -545.874265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.874265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.449442 (E_RNA) where: Base-Base interactions energy: -393.837 where: short stacking energy: -148.087 Base-Backbone interact. energy: 3.071 local terms energy: -155.683298 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -35.192 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: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -700.793701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.793701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.227280 (E_RNA) where: Base-Base interactions energy: -483.596 where: short stacking energy: -206.958 Base-Backbone interact. energy: -0.117 local terms energy: -217.514000 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -65.686 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: 302 Temperature: 0.950000 Total energy: -689.022026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.022026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.238779 (E_RNA) where: Base-Base interactions energy: -485.219 where: short stacking energy: -208.903 Base-Backbone interact. energy: 0.483 local terms energy: -204.502895 where: bonds (distance) C4'-P energy: -39.453 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -59.184 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -672.850553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.850553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.079531 (E_RNA) where: Base-Base interactions energy: -477.286 where: short stacking energy: -199.639 Base-Backbone interact. energy: -1.028 local terms energy: -194.765706 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -671.742091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.742091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.186743 (E_RNA) where: Base-Base interactions energy: -485.526 where: short stacking energy: -205.914 Base-Backbone interact. energy: -0.336 local terms energy: -186.324706 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -60.264 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -643.869197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.869197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.256955 (E_RNA) where: Base-Base interactions energy: -461.187 where: short stacking energy: -184.226 Base-Backbone interact. energy: 0.069 local terms energy: -183.138623 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -54.054 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -634.369034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.369034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.027146 (E_RNA) where: Base-Base interactions energy: -460.674 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.196 local terms energy: -174.157159 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -616.785003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.238017 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -176.614 Base-Backbone interact. energy: -0.039 local terms energy: -184.118497 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -54.421 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: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -586.608355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.049556 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -159.151 Base-Backbone interact. energy: -2.052 local terms energy: -160.331809 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.635 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -568.167453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.046746 (E_RNA) where: Base-Base interactions energy: -406.907 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.056 local terms energy: -163.083855 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -556.971807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.662978 (E_RNA) where: Base-Base interactions energy: -383.766 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.424 local terms energy: -173.472264 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -37.300 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -49.886 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -699.105770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.105770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.217088 (E_RNA) where: Base-Base interactions energy: -483.292 where: short stacking energy: -204.930 Base-Backbone interact. energy: -0.161 local terms energy: -215.764707 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -58.865 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: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -699.053102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.053102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.506309 (E_RNA) where: Base-Base interactions energy: -500.440 where: short stacking energy: -206.660 Base-Backbone interact. energy: -0.062 local terms energy: -199.003695 where: bonds (distance) C4'-P energy: -34.989 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -688.136136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.136136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.531928 (E_RNA) where: Base-Base interactions energy: -475.942 where: short stacking energy: -199.644 Base-Backbone interact. energy: -0.001 local terms energy: -212.589499 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -30.829 tors. eta vs tors. theta energy: -64.209 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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -665.110691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.110691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.026473 (E_RNA) where: Base-Base interactions energy: -471.453 where: short stacking energy: -190.360 Base-Backbone interact. energy: -0.143 local terms energy: -194.429936 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -60.961 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -651.194266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.194266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.942160 (E_RNA) where: Base-Base interactions energy: -464.555 where: short stacking energy: -188.055 Base-Backbone interact. energy: 0.408 local terms energy: -187.795148 where: bonds (distance) C4'-P energy: -31.788 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -30.696 tors. eta vs tors. theta energy: -57.486 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -645.641015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.641015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.352952 (E_RNA) where: Base-Base interactions energy: -464.142 where: short stacking energy: -192.350 Base-Backbone interact. energy: -0.151 local terms energy: -183.060605 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -59.315 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -621.588431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.588431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.026316 (E_RNA) where: Base-Base interactions energy: -429.995 where: short stacking energy: -177.149 Base-Backbone interact. energy: -0.043 local terms energy: -191.988189 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -583.405032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.767259 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.450 local terms energy: -177.827646 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -43.554 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -581.144465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.144465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.795168 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -174.111 Base-Backbone interact. energy: -0.174 local terms energy: -168.514651 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -36.508 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -47.826 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: 10, replica: 2 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -547.863312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289971 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -150.376 Base-Backbone interact. energy: 0.251 local terms energy: -158.199815 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -46.831 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -718.057091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.057091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.264053 (E_RNA) where: Base-Base interactions energy: -495.853 where: short stacking energy: -205.465 Base-Backbone interact. energy: -0.062 local terms energy: -222.349098 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -63.729 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -704.966914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.966914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.612295 (E_RNA) where: Base-Base interactions energy: -489.909 where: short stacking energy: -203.776 Base-Backbone interact. energy: -0.465 local terms energy: -215.238506 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -62.406 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -696.420781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.420781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.695704 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -203.401 Base-Backbone interact. energy: -0.060 local terms energy: -218.974234 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -41.416 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -33.506 tors. eta vs tors. theta energy: -65.511 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -664.180136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.180136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.703400 (E_RNA) where: Base-Base interactions energy: -473.893 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.557 local terms energy: -190.253322 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -55.398 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -649.810495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.810495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.349687 (E_RNA) where: Base-Base interactions energy: -459.637 where: short stacking energy: -186.134 Base-Backbone interact. energy: -0.045 local terms energy: -190.667010 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -643.827484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.827484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.930218 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -186.011 Base-Backbone interact. energy: -1.147 local terms energy: -190.942745 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -616.550686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.550686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.649204 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -174.681 Base-Backbone interact. energy: -0.455 local terms energy: -172.807128 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -52.194 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -610.057648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.057648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742884 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.233 local terms energy: -171.580095 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -586.545089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.482915 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.294 local terms energy: -169.049136 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.504 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -543.424097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.846816 (E_RNA) where: Base-Base interactions energy: -380.186 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.656 local terms energy: -163.004647 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.748 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: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -712.458763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.458763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.745097 (E_RNA) where: Base-Base interactions energy: -497.885 where: short stacking energy: -211.150 Base-Backbone interact. energy: -0.047 local terms energy: -214.813375 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -66.393 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: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -698.575854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.575854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.791491 (E_RNA) where: Base-Base interactions energy: -483.433 where: short stacking energy: -203.381 Base-Backbone interact. energy: -2.074 local terms energy: -213.284448 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -39.248 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -62.993 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -675.699645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.699645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.211564 (E_RNA) where: Base-Base interactions energy: -465.382 where: short stacking energy: -196.823 Base-Backbone interact. energy: -0.981 local terms energy: -209.849057 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -38.919 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -60.286 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -665.007296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.007296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.326652 (E_RNA) where: Base-Base interactions energy: -467.646 where: short stacking energy: -197.991 Base-Backbone interact. energy: 0.508 local terms energy: -198.188954 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -64.315 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: 305 Temperature: 1.100000 Total energy: -654.187940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.187940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.571357 (E_RNA) where: Base-Base interactions energy: -458.257 where: short stacking energy: -184.996 Base-Backbone interact. energy: -0.322 local terms energy: -195.992520 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -64.712 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: 305 Temperature: 1.150000 Total energy: -628.514448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.514448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.968340 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -188.947 Base-Backbone interact. energy: -0.169 local terms energy: -181.398347 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -55.719 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -641.091172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.091172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.796407 (E_RNA) where: Base-Base interactions energy: -467.835 where: short stacking energy: -188.822 Base-Backbone interact. energy: -0.622 local terms energy: -173.338956 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -56.949 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -603.767773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.226310 (E_RNA) where: Base-Base interactions energy: -438.399 where: short stacking energy: -170.932 Base-Backbone interact. energy: 0.069 local terms energy: -165.896168 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -45.580 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -547.636801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.636801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.531921 (E_RNA) where: Base-Base interactions energy: -386.671 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.372 local terms energy: -165.488965 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 4.895 (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: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -553.904361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.344407 (E_RNA) where: Base-Base interactions energy: -371.791 where: short stacking energy: -153.029 Base-Backbone interact. energy: 0.606 local terms energy: -183.159626 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -719.010127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.010127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.295746 (E_RNA) where: Base-Base interactions energy: -502.471 where: short stacking energy: -202.055 Base-Backbone interact. energy: 0.210 local terms energy: -217.034808 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -66.079 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -686.994752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.994752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.342259 (E_RNA) where: Base-Base interactions energy: -496.778 where: short stacking energy: -205.656 Base-Backbone interact. energy: -0.201 local terms energy: -190.363399 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -60.196 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -679.045423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.045423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.195958 (E_RNA) where: Base-Base interactions energy: -479.479 where: short stacking energy: -189.598 Base-Backbone interact. energy: -0.012 local terms energy: -199.705069 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -63.411 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -687.229432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.229432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.062346 (E_RNA) where: Base-Base interactions energy: -485.863 where: short stacking energy: -203.127 Base-Backbone interact. energy: 0.108 local terms energy: -202.307453 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -659.159738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.159738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.610892 (E_RNA) where: Base-Base interactions energy: -465.086 where: short stacking energy: -190.146 Base-Backbone interact. energy: -0.451 local terms energy: -194.073875 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -65.446 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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -632.872627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.872627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.514891 (E_RNA) where: Base-Base interactions energy: -447.244 where: short stacking energy: -180.895 Base-Backbone interact. energy: -2.349 local terms energy: -183.922402 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -58.411 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -627.615475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.615475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.201916 (E_RNA) where: Base-Base interactions energy: -455.171 where: short stacking energy: -183.357 Base-Backbone interact. energy: -0.442 local terms energy: -172.588492 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.568 tors. eta vs tors. theta energy: -54.153 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -609.991576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.991576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.610459 (E_RNA) where: Base-Base interactions energy: -424.715 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.296 local terms energy: -185.599283 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -548.447976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.447976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024912 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.457 local terms energy: -154.744659 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -41.369 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: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -549.147478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.147478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.652409 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.015 local terms energy: -160.873769 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -714.122495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.122495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.727091 (E_RNA) where: Base-Base interactions energy: -496.536 where: short stacking energy: -201.456 Base-Backbone interact. energy: -3.156 local terms energy: -215.035070 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -684.157802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.157802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.570123 (E_RNA) where: Base-Base interactions energy: -472.991 where: short stacking energy: -204.268 Base-Backbone interact. energy: -0.132 local terms energy: -211.447136 where: bonds (distance) C4'-P energy: -37.348 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -675.669384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.669384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.207500 (E_RNA) where: Base-Base interactions energy: -472.913 where: short stacking energy: -183.491 Base-Backbone interact. energy: -1.084 local terms energy: -202.210576 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -58.505 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -676.622925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.622925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.734653 (E_RNA) where: Base-Base interactions energy: -477.811 where: short stacking energy: -198.586 Base-Backbone interact. energy: -0.208 local terms energy: -198.715944 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -61.283 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -665.511194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.511194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.830333 (E_RNA) where: Base-Base interactions energy: -461.179 where: short stacking energy: -183.977 Base-Backbone interact. energy: -0.110 local terms energy: -204.541428 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -59.973 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -626.817744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.817744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.146503 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -183.937 Base-Backbone interact. energy: -0.212 local terms energy: -185.642087 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -40.496 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -57.206 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -597.613200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.613200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.107831 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -167.831 Base-Backbone interact. energy: -1.345 local terms energy: -167.503073 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -577.358471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070659 (E_RNA) where: Base-Base interactions energy: -409.795 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.259 local terms energy: -168.016648 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -39.846 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -38.385 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -635.831089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.831089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.976173 (E_RNA) where: Base-Base interactions energy: -446.296 where: short stacking energy: -191.147 Base-Backbone interact. energy: -0.771 local terms energy: -188.909438 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -57.656 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -543.176513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995676 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -150.229 Base-Backbone interact. energy: -0.774 local terms energy: -157.623896 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -698.512532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.512532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.592171 (E_RNA) where: Base-Base interactions energy: -482.032 where: short stacking energy: -204.244 Base-Backbone interact. energy: -0.095 local terms energy: -216.465176 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -63.983 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -705.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.186958 (E_RNA) where: Base-Base interactions energy: -494.649 where: short stacking energy: -213.690 Base-Backbone interact. energy: 0.587 local terms energy: -212.124368 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -688.982465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.982465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.404745 (E_RNA) where: Base-Base interactions energy: -468.247 where: short stacking energy: -198.492 Base-Backbone interact. energy: -0.385 local terms energy: -220.772151 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -43.665 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -67.148 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -674.520058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.520058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.011072 (E_RNA) where: Base-Base interactions energy: -467.986 where: short stacking energy: -205.025 Base-Backbone interact. energy: 2.351 local terms energy: -209.376187 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -60.014 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: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -651.852829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.852829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.160248 (E_RNA) where: Base-Base interactions energy: -466.388 where: short stacking energy: -190.297 Base-Backbone interact. energy: -0.379 local terms energy: -185.393545 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -62.800 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: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -622.001192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.001192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.221011 (E_RNA) where: Base-Base interactions energy: -445.966 where: short stacking energy: -188.077 Base-Backbone interact. energy: -0.544 local terms energy: -175.711685 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -36.362 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -46.606 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: 308 Temperature: 1.200000 Total energy: -617.878117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.878117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.644632 (E_RNA) where: Base-Base interactions energy: -441.990 where: short stacking energy: -169.970 Base-Backbone interact. energy: -1.248 local terms energy: -175.406563 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -49.793 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: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -572.281108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445964 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.066 local terms energy: -160.992370 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -591.931422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.283281 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.320 local terms energy: -156.660170 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -546.429545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365432 (E_RNA) where: Base-Base interactions energy: -391.272 where: short stacking energy: -145.809 Base-Backbone interact. energy: -1.325 local terms energy: -154.768438 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -695.083185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.083185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.379960 (E_RNA) where: Base-Base interactions energy: -475.590 where: short stacking energy: -204.816 Base-Backbone interact. energy: -0.069 local terms energy: -219.721027 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -46.675 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -65.361 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -719.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.144499 (E_RNA) where: Base-Base interactions energy: -503.496 where: short stacking energy: -200.701 Base-Backbone interact. energy: 0.680 local terms energy: -217.328165 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -61.933 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -682.977471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.977471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.039764 (E_RNA) where: Base-Base interactions energy: -474.235 where: short stacking energy: -201.277 Base-Backbone interact. energy: -2.532 local terms energy: -207.272796 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -63.446 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -662.693195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.693195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.820011 (E_RNA) where: Base-Base interactions energy: -465.644 where: short stacking energy: -196.657 Base-Backbone interact. energy: -0.137 local terms energy: -197.038953 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -58.443 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -660.223797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.223797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.402654 (E_RNA) where: Base-Base interactions energy: -474.559 where: short stacking energy: -199.578 Base-Backbone interact. energy: -0.040 local terms energy: -185.803858 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -65.409 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: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -630.032262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.032262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.548368 (E_RNA) where: Base-Base interactions energy: -446.116 where: short stacking energy: -182.762 Base-Backbone interact. energy: -0.306 local terms energy: -184.126059 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -35.351 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -618.161001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.161001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.311509 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -184.538 Base-Backbone interact. energy: -0.211 local terms energy: -184.122215 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -584.039237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.039237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.148457 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.646 local terms energy: -159.041941 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -49.147 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: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -566.510978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.510978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637502 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.251 local terms energy: -166.608241 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -545.171710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.171710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.765774 (E_RNA) where: Base-Base interactions energy: -383.791 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.345 local terms energy: -161.630103 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -27.310 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -715.365989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.365989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.089339 (E_RNA) where: Base-Base interactions energy: -508.910 where: short stacking energy: -214.163 Base-Backbone interact. energy: 2.295 local terms energy: -209.473543 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -64.958 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -680.378846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.378846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.814209 (E_RNA) where: Base-Base interactions energy: -475.549 where: short stacking energy: -209.887 Base-Backbone interact. energy: -0.011 local terms energy: -205.254091 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -65.074 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -679.688647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.688647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.096366 (E_RNA) where: Base-Base interactions energy: -476.295 where: short stacking energy: -203.615 Base-Backbone interact. energy: 0.255 local terms energy: -204.056141 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -60.453 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: 310 Temperature: 1.050000 Total energy: -666.642313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.642313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.377301 (E_RNA) where: Base-Base interactions energy: -480.644 where: short stacking energy: -198.394 Base-Backbone interact. energy: -0.667 local terms energy: -186.066389 where: bonds (distance) C4'-P energy: -32.644 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -62.606 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: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -654.598987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.598987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.996150 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -191.880 Base-Backbone interact. energy: -0.083 local terms energy: -190.792517 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -35.762 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -54.294 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -615.392021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.392021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.928484 (E_RNA) where: Base-Base interactions energy: -430.240 where: short stacking energy: -176.877 Base-Backbone interact. energy: -0.251 local terms energy: -186.437725 where: bonds (distance) C4'-P energy: -31.660 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -628.557131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.557131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.721043 (E_RNA) where: Base-Base interactions energy: -456.800 where: short stacking energy: -180.694 Base-Backbone interact. energy: -0.220 local terms energy: -171.701246 where: bonds (distance) C4'-P energy: -30.853 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -52.619 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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -616.750852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.750852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.693006 (E_RNA) where: Base-Base interactions energy: -457.879 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.503 local terms energy: -159.311609 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -54.077 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: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -564.519940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.110587 (E_RNA) where: Base-Base interactions energy: -396.681 where: short stacking energy: -157.314 Base-Backbone interact. energy: -0.009 local terms energy: -168.420430 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -540.016813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413056 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.712 local terms energy: -154.642085 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -44.882 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: 311 Temperature: 0.900000 Total energy: -721.291076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.291076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.830037 (E_RNA) where: Base-Base interactions energy: -505.269 where: short stacking energy: -202.269 Base-Backbone interact. energy: -0.263 local terms energy: -216.298188 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -42.640 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -688.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.849901 (E_RNA) where: Base-Base interactions energy: -479.222 where: short stacking energy: -205.943 Base-Backbone interact. energy: -0.044 local terms energy: -209.584310 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -62.781 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -683.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.309168 (E_RNA) where: Base-Base interactions energy: -489.267 where: short stacking energy: -191.246 Base-Backbone interact. energy: -0.764 local terms energy: -194.278573 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -686.490262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.490262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.707685 (E_RNA) where: Base-Base interactions energy: -465.990 where: short stacking energy: -206.723 Base-Backbone interact. energy: -0.876 local terms energy: -219.841805 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -62.583 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: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -639.780213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.780213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.810850 (E_RNA) where: Base-Base interactions energy: -455.986 where: short stacking energy: -176.796 Base-Backbone interact. energy: -0.416 local terms energy: -183.408487 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -36.636 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -48.251 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -633.702808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.702808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.895889 (E_RNA) where: Base-Base interactions energy: -455.794 where: short stacking energy: -190.594 Base-Backbone interact. energy: -0.261 local terms energy: -177.840468 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -57.326 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: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -631.961017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.961017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.568041 (E_RNA) where: Base-Base interactions energy: -453.854 where: short stacking energy: -191.400 Base-Backbone interact. energy: -0.003 local terms energy: -178.710843 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -61.842 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -610.398731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.398731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.541837 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -176.520 Base-Backbone interact. energy: -0.082 local terms energy: -181.092570 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -49.079 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -554.619802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.619802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.162138 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.585 local terms energy: -157.181151 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -43.872 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: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -556.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.153064 (E_RNA) where: Base-Base interactions energy: -393.058 where: short stacking energy: -158.549 Base-Backbone interact. energy: -0.960 local terms energy: -163.135016 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -40.406 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: 312 Temperature: 0.900000 Total energy: -696.889425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.889425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.371926 (E_RNA) where: Base-Base interactions energy: -478.783 where: short stacking energy: -202.321 Base-Backbone interact. energy: 0.731 local terms energy: -219.320288 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -58.893 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -687.763198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.763198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.737478 (E_RNA) where: Base-Base interactions energy: -481.865 where: short stacking energy: -189.653 Base-Backbone interact. energy: 0.036 local terms energy: -206.908161 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -59.170 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -680.827581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.135922 (E_RNA) where: Base-Base interactions energy: -479.091 where: short stacking energy: -201.579 Base-Backbone interact. energy: -0.092 local terms energy: -201.952624 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -61.946 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -666.730159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.730159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.121046 (E_RNA) where: Base-Base interactions energy: -485.819 where: short stacking energy: -191.400 Base-Backbone interact. energy: -0.263 local terms energy: -181.038219 where: bonds (distance) C4'-P energy: -34.181 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -55.791 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -667.118110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.842784 (E_RNA) where: Base-Base interactions energy: -477.318 where: short stacking energy: -179.904 Base-Backbone interact. energy: -1.417 local terms energy: -189.108192 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -39.820 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -627.379204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.379204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.700591 (E_RNA) where: Base-Base interactions energy: -442.058 where: short stacking energy: -178.451 Base-Backbone interact. energy: 1.716 local terms energy: -187.358268 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -40.509 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -55.016 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -626.930677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.930677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.436490 (E_RNA) where: Base-Base interactions energy: -448.324 where: short stacking energy: -182.202 Base-Backbone interact. energy: -0.062 local terms energy: -179.050161 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -58.482 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -577.546453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.546453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789349 (E_RNA) where: Base-Base interactions energy: -421.397 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.021 local terms energy: -156.371684 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -538.194396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873701 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.544 local terms energy: -152.926393 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -35.597 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -551.548132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.534738 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -147.077 Base-Backbone interact. energy: 0.447 local terms energy: -156.439927 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -39.951 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -703.601460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.601460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.969159 (E_RNA) where: Base-Base interactions energy: -493.129 where: short stacking energy: -200.467 Base-Backbone interact. energy: -0.424 local terms energy: -210.416857 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -44.986 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -56.013 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -700.731082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.731082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.095733 (E_RNA) where: Base-Base interactions energy: -489.689 where: short stacking energy: -207.436 Base-Backbone interact. energy: 0.715 local terms energy: -212.122215 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -47.705 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -65.205 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: 3, replica: 10 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -680.987572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.987572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.085058 (E_RNA) where: Base-Base interactions energy: -479.906 where: short stacking energy: -196.276 Base-Backbone interact. energy: 0.746 local terms energy: -203.925357 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -686.946803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.946803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.414937 (E_RNA) where: Base-Base interactions energy: -476.179 where: short stacking energy: -198.122 Base-Backbone interact. energy: -0.148 local terms energy: -211.087606 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -63.311 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: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -615.621619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.621619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.827353 (E_RNA) where: Base-Base interactions energy: -439.393 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.452 local terms energy: -175.982334 where: bonds (distance) C4'-P energy: -37.803 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -47.879 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: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -656.035979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.035979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.776799 (E_RNA) where: Base-Base interactions energy: -461.946 where: short stacking energy: -194.155 Base-Backbone interact. energy: -0.006 local terms energy: -194.824627 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -62.954 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -632.017499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.017499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.800491 (E_RNA) where: Base-Base interactions energy: -451.444 where: short stacking energy: -183.483 Base-Backbone interact. energy: -0.647 local terms energy: -180.709077 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -574.822748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800460 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.976 local terms energy: -167.676250 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -562.695788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.819155 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -150.166 Base-Backbone interact. energy: -0.830 local terms energy: -159.791815 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -573.382816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.544203 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -162.645 Base-Backbone interact. energy: -0.852 local terms energy: -161.020634 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -37.808 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.562 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -703.610718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.610718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.853035 (E_RNA) where: Base-Base interactions energy: -487.102 where: short stacking energy: -205.377 Base-Backbone interact. energy: 0.480 local terms energy: -217.231100 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -39.302 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -695.230674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.230674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.766871 (E_RNA) where: Base-Base interactions energy: -490.177 where: short stacking energy: -211.092 Base-Backbone interact. energy: -0.120 local terms energy: -205.469654 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -62.506 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -687.747787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.747787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.209572 (E_RNA) where: Base-Base interactions energy: -483.166 where: short stacking energy: -205.923 Base-Backbone interact. energy: -0.003 local terms energy: -205.039904 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -34.831 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -655.699275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.699275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.853343 (E_RNA) where: Base-Base interactions energy: -462.690 where: short stacking energy: -190.080 Base-Backbone interact. energy: -0.191 local terms energy: -192.971940 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -56.991 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: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -664.281505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.281505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.948903 (E_RNA) where: Base-Base interactions energy: -473.379 where: short stacking energy: -200.204 Base-Backbone interact. energy: -0.004 local terms energy: -191.565743 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -35.461 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -615.443193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.443193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.286214 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.374 local terms energy: -175.154900 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -574.167287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.167287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803116 (E_RNA) where: Base-Base interactions energy: -398.038 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.925 local terms energy: -176.839334 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -592.905739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165151 (E_RNA) where: Base-Base interactions energy: -418.211 where: short stacking energy: -164.775 Base-Backbone interact. energy: 0.334 local terms energy: -175.288393 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -591.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711078 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.006 local terms energy: -170.712507 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -39.203 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -52.492 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -561.796240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684680 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.956 local terms energy: -170.602376 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -45.944 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -711.286137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.286137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.753955 (E_RNA) where: Base-Base interactions energy: -499.750 where: short stacking energy: -212.374 Base-Backbone interact. energy: 0.626 local terms energy: -212.629955 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -38.394 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -69.103 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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -709.420923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.420923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.420971 (E_RNA) where: Base-Base interactions energy: -498.881 where: short stacking energy: -201.258 Base-Backbone interact. energy: -0.286 local terms energy: -211.253686 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -66.119 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -678.809489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.809489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.832983 (E_RNA) where: Base-Base interactions energy: -472.329 where: short stacking energy: -205.692 Base-Backbone interact. energy: -0.019 local terms energy: -206.485065 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -66.979 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -671.883024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.883024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.309798 (E_RNA) where: Base-Base interactions energy: -470.031 where: short stacking energy: -199.961 Base-Backbone interact. energy: -0.196 local terms energy: -202.083445 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -64.117 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: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -667.726262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.726262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.405773 (E_RNA) where: Base-Base interactions energy: -464.426 where: short stacking energy: -201.635 Base-Backbone interact. energy: -0.658 local terms energy: -203.321022 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -57.962 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -632.927577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.927577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.644088 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -183.324 Base-Backbone interact. energy: -0.488 local terms energy: -194.012820 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -34.790 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -54.398 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: 315 Temperature: 1.200000 Total energy: -585.237739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.237739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396038 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -173.152 Base-Backbone interact. energy: -0.388 local terms energy: -172.688680 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -593.641739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.641739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.594468 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.222 local terms energy: -167.821674 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -43.808 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: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -614.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.018495 (E_RNA) where: Base-Base interactions energy: -439.005 where: short stacking energy: -173.816 Base-Backbone interact. energy: -0.340 local terms energy: -175.674113 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -53.392 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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -583.854362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293531 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -165.242 Base-Backbone interact. energy: 0.072 local terms energy: -173.200875 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -48.895 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -711.020500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.020500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.260883 (E_RNA) where: Base-Base interactions energy: -494.730 where: short stacking energy: -208.596 Base-Backbone interact. energy: 0.029 local terms energy: -216.559777 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -66.848 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: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -699.824111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.824111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.443682 (E_RNA) where: Base-Base interactions energy: -499.230 where: short stacking energy: -200.737 Base-Backbone interact. energy: -0.229 local terms energy: -200.985138 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -59.027 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: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -685.919821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.919821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.375512 (E_RNA) where: Base-Base interactions energy: -481.945 where: short stacking energy: -209.596 Base-Backbone interact. energy: -0.261 local terms energy: -204.169159 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -65.924 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: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -672.676796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.676796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.782356 (E_RNA) where: Base-Base interactions energy: -476.840 where: short stacking energy: -203.532 Base-Backbone interact. energy: -0.476 local terms energy: -195.466862 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -59.406 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: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -650.769139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.769139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.394409 (E_RNA) where: Base-Base interactions energy: -460.003 where: short stacking energy: -189.963 Base-Backbone interact. energy: -0.180 local terms energy: -191.211899 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -59.056 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -647.815594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.815594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.027683 (E_RNA) where: Base-Base interactions energy: -453.742 where: short stacking energy: -192.292 Base-Backbone interact. energy: -0.055 local terms energy: -194.230792 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -627.218443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.218443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.400229 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.038 local terms energy: -200.714220 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -53.106 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -596.592595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478771 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.140 local terms energy: -185.911241 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -593.370677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592139 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.292 local terms energy: -160.791313 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -594.150293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.150293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700021 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.495 local terms energy: -170.796160 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -46.537 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: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -704.602338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.602338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.192574 (E_RNA) where: Base-Base interactions energy: -499.574 where: short stacking energy: -212.883 Base-Backbone interact. energy: -0.060 local terms energy: -205.558959 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -63.547 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -680.154885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.154885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.137172 (E_RNA) where: Base-Base interactions energy: -480.286 where: short stacking energy: -193.642 Base-Backbone interact. energy: -0.032 local terms energy: -200.819404 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -682.850168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.850168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.113141 (E_RNA) where: Base-Base interactions energy: -485.516 where: short stacking energy: -193.183 Base-Backbone interact. energy: -0.096 local terms energy: -197.501539 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -61.486 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: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -660.840347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.840347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.555610 (E_RNA) where: Base-Base interactions energy: -463.061 where: short stacking energy: -196.537 Base-Backbone interact. energy: -0.721 local terms energy: -197.773512 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -647.135980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.135980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.436830 (E_RNA) where: Base-Base interactions energy: -458.183 where: short stacking energy: -192.017 Base-Backbone interact. energy: -0.144 local terms energy: -189.110244 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -37.405 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -62.291 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -664.579506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.579506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.036557 (E_RNA) where: Base-Base interactions energy: -459.523 where: short stacking energy: -199.871 Base-Backbone interact. energy: -0.993 local terms energy: -204.520473 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -40.192 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -65.362 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -589.361763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.361763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646705 (E_RNA) where: Base-Base interactions energy: -419.014 where: short stacking energy: -166.667 Base-Backbone interact. energy: 0.208 local terms energy: -170.840292 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -622.340852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.340852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.938015 (E_RNA) where: Base-Base interactions energy: -437.010 where: short stacking energy: -169.997 Base-Backbone interact. energy: 0.520 local terms energy: -186.448157 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.804 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -576.721215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.721215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000186 (E_RNA) where: Base-Base interactions energy: -398.068 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.367 local terms energy: -180.565687 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -572.711983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.257836 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -164.101 Base-Backbone interact. energy: 1.463 local terms energy: -158.945414 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -35.871 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -709.370104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.370104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.437896 (E_RNA) where: Base-Base interactions energy: -489.983 where: short stacking energy: -198.204 Base-Backbone interact. energy: -0.016 local terms energy: -219.439400 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -62.846 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: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -697.588046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.588046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.044151 (E_RNA) where: Base-Base interactions energy: -486.220 where: short stacking energy: -200.561 Base-Backbone interact. energy: -0.061 local terms energy: -211.762441 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -61.731 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: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -677.535005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.535005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.210841 (E_RNA) where: Base-Base interactions energy: -466.030 where: short stacking energy: -197.902 Base-Backbone interact. energy: -0.001 local terms energy: -212.179301 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -64.679 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: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -672.691096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.691096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.299482 (E_RNA) where: Base-Base interactions energy: -472.608 where: short stacking energy: -197.077 Base-Backbone interact. energy: -0.352 local terms energy: -200.340158 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -63.718 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: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -669.067558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.067558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.358066 (E_RNA) where: Base-Base interactions energy: -455.590 where: short stacking energy: -194.241 Base-Backbone interact. energy: -0.082 local terms energy: -213.685846 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -65.988 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: 6 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -633.520545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.520545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.015986 (E_RNA) where: Base-Base interactions energy: -456.538 where: short stacking energy: -189.796 Base-Backbone interact. energy: -0.259 local terms energy: -177.218951 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -58.586 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -633.621377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.621377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.544048 (E_RNA) where: Base-Base interactions energy: -458.899 where: short stacking energy: -179.812 Base-Backbone interact. energy: -0.003 local terms energy: -175.641811 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -53.545 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: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -620.468844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.468844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.140210 (E_RNA) where: Base-Base interactions energy: -445.379 where: short stacking energy: -168.886 Base-Backbone interact. energy: -0.137 local terms energy: -175.624054 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -55.406 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -587.988999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436296 (E_RNA) where: Base-Base interactions energy: -418.246 where: short stacking energy: -149.392 Base-Backbone interact. energy: 1.661 local terms energy: -171.850974 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -30.585 tors. eta vs tors. theta energy: -41.229 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: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -568.674192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.674192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.850722 (E_RNA) where: Base-Base interactions energy: -420.640 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.013 local terms energy: -148.197629 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -49.347 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -692.338408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.338408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.079430 (E_RNA) where: Base-Base interactions energy: -485.366 where: short stacking energy: -200.958 Base-Backbone interact. energy: -0.158 local terms energy: -207.555414 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -701.746688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.746688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.210582 (E_RNA) where: Base-Base interactions energy: -482.263 where: short stacking energy: -211.397 Base-Backbone interact. energy: -0.501 local terms energy: -219.445682 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -65.078 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: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -683.291715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.291715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.652686 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -185.140 Base-Backbone interact. energy: -0.102 local terms energy: -209.786109 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -32.579 tors. eta vs tors. theta energy: -58.627 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: 319 Temperature: 1.050000 Total energy: -669.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.691610 (E_RNA) where: Base-Base interactions energy: -467.890 where: short stacking energy: -189.007 Base-Backbone interact. energy: -0.177 local terms energy: -202.624278 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -63.230 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: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -661.771439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.771439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.355837 (E_RNA) where: Base-Base interactions energy: -467.212 where: short stacking energy: -181.608 Base-Backbone interact. energy: -0.053 local terms energy: -195.090612 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -60.148 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -637.434883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.434883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.775999 (E_RNA) where: Base-Base interactions energy: -450.222 where: short stacking energy: -175.592 Base-Backbone interact. energy: 0.691 local terms energy: -189.244995 where: bonds (distance) C4'-P energy: -38.686 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -643.632517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.632517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.234933 (E_RNA) where: Base-Base interactions energy: -458.946 where: short stacking energy: -185.981 Base-Backbone interact. energy: -0.107 local terms energy: -185.182374 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -58.747 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -592.037249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.914904 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.812 local terms energy: -168.794434 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -51.583 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: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -609.979541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.979541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.515209 (E_RNA) where: Base-Base interactions energy: -434.475 where: short stacking energy: -184.127 Base-Backbone interact. energy: -0.028 local terms energy: -176.011826 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -57.202 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: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -541.211124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.476892 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -150.115 Base-Backbone interact. energy: -0.835 local terms energy: -144.390406 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -701.244778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.244778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.983650 (E_RNA) where: Base-Base interactions energy: -489.922 where: short stacking energy: -213.840 Base-Backbone interact. energy: -0.588 local terms energy: -211.473560 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -65.263 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -689.018096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.018096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.383002 (E_RNA) where: Base-Base interactions energy: -489.694 where: short stacking energy: -204.332 Base-Backbone interact. energy: 0.580 local terms energy: -200.269444 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -64.769 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: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -680.777208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.777208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.294677 (E_RNA) where: Base-Base interactions energy: -479.664 where: short stacking energy: -192.036 Base-Backbone interact. energy: -0.663 local terms energy: -201.968389 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -659.711944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.711944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.056266 (E_RNA) where: Base-Base interactions energy: -459.511 where: short stacking energy: -184.236 Base-Backbone interact. energy: -0.028 local terms energy: -200.517234 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -647.485445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.485445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.765178 (E_RNA) where: Base-Base interactions energy: -463.795 where: short stacking energy: -193.708 Base-Backbone interact. energy: -0.117 local terms energy: -183.853963 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -55.961 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: 320 Temperature: 1.150000 Total energy: -645.030112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.030112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.825330 (E_RNA) where: Base-Base interactions energy: -453.135 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.686 local terms energy: -192.004047 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -658.880301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.880301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.067812 (E_RNA) where: Base-Base interactions energy: -459.135 where: short stacking energy: -198.013 Base-Backbone interact. energy: -0.090 local terms energy: -199.841958 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -37.366 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -60.970 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: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -602.732808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.732808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494604 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -169.292 Base-Backbone interact. energy: -0.274 local terms energy: -179.777948 where: bonds (distance) C4'-P energy: -33.144 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -53.714 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -600.709760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.709760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084412 (E_RNA) where: Base-Base interactions energy: -423.565 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.138 local terms energy: -177.381385 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -33.535 flat angles C4'-P-C4' energy: -38.547 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -58.339 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: 10, replica: 2 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -579.574590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.574590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.299496 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.117 local terms energy: -163.290594 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -48.713 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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -707.241575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.241575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.485725 (E_RNA) where: Base-Base interactions energy: -488.614 where: short stacking energy: -205.885 Base-Backbone interact. energy: -0.106 local terms energy: -218.764968 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -63.440 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: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -692.191017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.191017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.063297 (E_RNA) where: Base-Base interactions energy: -488.347 where: short stacking energy: -191.578 Base-Backbone interact. energy: 0.102 local terms energy: -204.817978 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -64.848 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -669.688651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.762821 (E_RNA) where: Base-Base interactions energy: -471.817 where: short stacking energy: -192.105 Base-Backbone interact. energy: -0.177 local terms energy: -197.769429 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -37.474 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -60.355 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -669.302888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.302888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.956190 (E_RNA) where: Base-Base interactions energy: -463.459 where: short stacking energy: -197.919 Base-Backbone interact. energy: 0.344 local terms energy: -206.841601 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -67.187 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -648.829795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.829795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.108328 (E_RNA) where: Base-Base interactions energy: -459.019 where: short stacking energy: -187.935 Base-Backbone interact. energy: 0.769 local terms energy: -190.858767 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -56.125 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -642.054767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.054767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.650748 (E_RNA) where: Base-Base interactions energy: -459.113 where: short stacking energy: -194.177 Base-Backbone interact. energy: -0.018 local terms energy: -183.519816 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -40.028 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -61.367 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: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -656.993806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.993806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.593482 (E_RNA) where: Base-Base interactions energy: -458.781 where: short stacking energy: -196.326 Base-Backbone interact. energy: 0.214 local terms energy: -199.026054 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -59.463 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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -624.345836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.345836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.856576 (E_RNA) where: Base-Base interactions energy: -436.823 where: short stacking energy: -186.707 Base-Backbone interact. energy: 1.745 local terms energy: -189.778530 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -52.849 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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -602.453391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.453391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.136048 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.288 local terms energy: -168.883314 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -567.127462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555593 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.207 local terms energy: -171.042612 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -43.612 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -717.762021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.762021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.466186 (E_RNA) where: Base-Base interactions energy: -500.695 where: short stacking energy: -212.077 Base-Backbone interact. energy: -0.319 local terms energy: -217.451535 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -34.875 tors. eta vs tors. theta energy: -63.505 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: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -686.955301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.955301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.538486 (E_RNA) where: Base-Base interactions energy: -484.374 where: short stacking energy: -214.621 Base-Backbone interact. energy: -0.119 local terms energy: -203.046080 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -695.582966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.582966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.999291 (E_RNA) where: Base-Base interactions energy: -493.733 where: short stacking energy: -206.154 Base-Backbone interact. energy: -0.008 local terms energy: -202.258138 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -60.615 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -660.377361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.377361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.791721 (E_RNA) where: Base-Base interactions energy: -463.117 where: short stacking energy: -186.498 Base-Backbone interact. energy: -0.710 local terms energy: -196.965007 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -58.834 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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -651.420568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.420568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.009963 (E_RNA) where: Base-Base interactions energy: -460.888 where: short stacking energy: -184.345 Base-Backbone interact. energy: -0.806 local terms energy: -190.315298 where: bonds (distance) C4'-P energy: -37.977 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -54.248 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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -639.118303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.118303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.908885 (E_RNA) where: Base-Base interactions energy: -455.382 where: short stacking energy: -180.032 Base-Backbone interact. energy: 0.076 local terms energy: -184.602889 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -53.935 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -637.395873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.395873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.886951 (E_RNA) where: Base-Base interactions energy: -447.391 where: short stacking energy: -193.336 Base-Backbone interact. energy: -0.003 local terms energy: -190.493501 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -35.068 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -614.955329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.955329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.645501 (E_RNA) where: Base-Base interactions energy: -446.640 where: short stacking energy: -176.977 Base-Backbone interact. energy: -0.681 local terms energy: -170.325043 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -563.223522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.223522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788120 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.771 local terms energy: -161.823798 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -48.801 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: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -596.897061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.897061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810371 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.829 local terms energy: -181.328107 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -56.859 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -719.396500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.396500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.117711 (E_RNA) where: Base-Base interactions energy: -506.729 where: short stacking energy: -216.933 Base-Backbone interact. energy: -0.075 local terms energy: -213.314458 where: bonds (distance) C4'-P energy: -34.430 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -68.026 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -695.948890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.948890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.243589 (E_RNA) where: Base-Base interactions energy: -480.555 where: short stacking energy: -204.710 Base-Backbone interact. energy: -0.005 local terms energy: -215.682923 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -40.749 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -59.694 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -689.968495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.968495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.586274 (E_RNA) where: Base-Base interactions energy: -491.373 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.876 local terms energy: -198.337176 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -62.831 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: 8 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -681.617010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.617010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.953568 (E_RNA) where: Base-Base interactions energy: -480.421 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.044 local terms energy: -201.488720 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -62.877 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: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -678.216123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.216123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.843709 (E_RNA) where: Base-Base interactions energy: -479.731 where: short stacking energy: -194.894 Base-Backbone interact. energy: 0.080 local terms energy: -199.192330 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -644.907457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.907457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.992841 (E_RNA) where: Base-Base interactions energy: -451.997 where: short stacking energy: -188.359 Base-Backbone interact. energy: -0.080 local terms energy: -192.916285 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -38.182 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -645.286799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.286799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.655790 (E_RNA) where: Base-Base interactions energy: -454.474 where: short stacking energy: -186.123 Base-Backbone interact. energy: 0.345 local terms energy: -191.526971 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -53.874 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: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -617.155129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.155129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.924704 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -186.272 Base-Backbone interact. energy: -1.011 local terms energy: -172.895769 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -602.904525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471228 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -166.661 Base-Backbone interact. energy: 0.347 local terms energy: -171.795427 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -582.530192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.530192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.257446 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -166.713 Base-Backbone interact. energy: -1.336 local terms energy: -163.922515 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -706.955918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.955918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.377799 (E_RNA) where: Base-Base interactions energy: -485.847 where: short stacking energy: -215.453 Base-Backbone interact. energy: -0.227 local terms energy: -221.303820 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -67.825 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -702.447488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.447488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.604525 (E_RNA) where: Base-Base interactions energy: -495.046 where: short stacking energy: -205.519 Base-Backbone interact. energy: -0.032 local terms energy: -207.526221 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -36.621 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -680.514302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.514302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.765451 (E_RNA) where: Base-Base interactions energy: -474.707 where: short stacking energy: -199.884 Base-Backbone interact. energy: -0.145 local terms energy: -205.913335 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -62.929 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -671.051235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.051235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.684450 (E_RNA) where: Base-Base interactions energy: -479.220 where: short stacking energy: -192.668 Base-Backbone interact. energy: -0.280 local terms energy: -192.183772 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -58.951 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -658.380239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.380239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.519444 (E_RNA) where: Base-Base interactions energy: -464.496 where: short stacking energy: -195.713 Base-Backbone interact. energy: -0.023 local terms energy: -193.999785 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -60.253 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: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -637.612579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.612579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.722442 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -178.334 Base-Backbone interact. energy: -0.205 local terms energy: -195.487157 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -40.412 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -56.302 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -640.551476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.551476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.395538 (E_RNA) where: Base-Base interactions energy: -459.616 where: short stacking energy: -191.731 Base-Backbone interact. energy: -0.337 local terms energy: -181.442283 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -28.446 tors. eta vs tors. theta energy: -57.752 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -629.562853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.562853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.025183 (E_RNA) where: Base-Base interactions energy: -435.026 where: short stacking energy: -184.189 Base-Backbone interact. energy: -0.070 local terms energy: -194.929018 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -36.411 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -62.578 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -608.280757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.807202 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.584 local terms energy: -169.433806 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -556.070598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.070598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.530109 (E_RNA) where: Base-Base interactions energy: -408.880 where: short stacking energy: -164.153 Base-Backbone interact. energy: -1.455 local terms energy: -146.195110 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -708.745163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.745163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.713997 (E_RNA) where: Base-Base interactions energy: -490.764 where: short stacking energy: -214.054 Base-Backbone interact. energy: -0.346 local terms energy: -218.604401 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -37.528 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -65.582 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: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -698.777360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.777360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.398561 (E_RNA) where: Base-Base interactions energy: -495.118 where: short stacking energy: -210.958 Base-Backbone interact. energy: -0.011 local terms energy: -204.269060 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -675.318334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.318334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.083435 (E_RNA) where: Base-Base interactions energy: -489.048 where: short stacking energy: -205.162 Base-Backbone interact. energy: -0.719 local terms energy: -186.316916 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -59.127 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -671.327881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.327881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.716835 (E_RNA) where: Base-Base interactions energy: -470.875 where: short stacking energy: -195.221 Base-Backbone interact. energy: 0.144 local terms energy: -200.985815 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -646.493809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.493809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.979927 (E_RNA) where: Base-Base interactions energy: -464.271 where: short stacking energy: -188.667 Base-Backbone interact. energy: 3.245 local terms energy: -185.953794 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -56.881 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -667.412662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.412662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.741933 (E_RNA) where: Base-Base interactions energy: -477.130 where: short stacking energy: -197.812 Base-Backbone interact. energy: -1.320 local terms energy: -189.292060 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -62.421 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: 325 Temperature: 1.200000 Total energy: -642.173651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.173651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.561425 (E_RNA) where: Base-Base interactions energy: -454.055 where: short stacking energy: -192.419 Base-Backbone interact. energy: -0.023 local terms energy: -188.483166 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -632.036339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.036339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883678 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -190.259 Base-Backbone interact. energy: -0.226 local terms energy: -190.533160 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -62.999 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: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -601.057654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.709752 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -177.874 Base-Backbone interact. energy: -0.070 local terms energy: -174.047287 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -51.880 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: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -581.703732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.703732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139448 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.324 local terms energy: -168.354578 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -40.573 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -43.726 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -706.448264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.448264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.665508 (E_RNA) where: Base-Base interactions energy: -495.732 where: short stacking energy: -210.803 Base-Backbone interact. energy: 0.514 local terms energy: -211.447039 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -44.399 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -700.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.398412 (E_RNA) where: Base-Base interactions energy: -487.454 where: short stacking energy: -203.116 Base-Backbone interact. energy: -0.112 local terms energy: -213.832863 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -37.028 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -63.104 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -688.069826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.069826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.557380 (E_RNA) where: Base-Base interactions energy: -481.511 where: short stacking energy: -202.517 Base-Backbone interact. energy: -0.018 local terms energy: -207.028350 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -66.600 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -674.858225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.858225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.039129 (E_RNA) where: Base-Base interactions energy: -480.706 where: short stacking energy: -196.267 Base-Backbone interact. energy: -0.245 local terms energy: -194.088094 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -37.722 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -61.331 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -658.816457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.816457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.196379 (E_RNA) where: Base-Base interactions energy: -460.980 where: short stacking energy: -192.896 Base-Backbone interact. energy: -0.224 local terms energy: -197.992232 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -62.794 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: 326 Temperature: 1.150000 Total energy: -647.824955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.824955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.390135 (E_RNA) where: Base-Base interactions energy: -459.626 where: short stacking energy: -194.962 Base-Backbone interact. energy: 1.279 local terms energy: -190.043364 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -64.058 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -629.921045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.921045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.016545 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -184.096 Base-Backbone interact. energy: -0.137 local terms energy: -193.578611 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -615.051627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.051627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.134424 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -179.152 Base-Backbone interact. energy: -0.674 local terms energy: -175.698494 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -595.072658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.072658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.213480 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -175.298 Base-Backbone interact. energy: 0.323 local terms energy: -161.886001 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -50.040 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: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -594.481962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.481962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.782308 (E_RNA) where: Base-Base interactions energy: -425.918 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.753 local terms energy: -168.112253 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -51.100 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: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -707.748337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.748337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.319725 (E_RNA) where: Base-Base interactions energy: -489.449 where: short stacking energy: -204.420 Base-Backbone interact. energy: -0.002 local terms energy: -218.868494 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -35.523 tors. eta vs tors. theta energy: -65.603 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -687.280282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.280282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.739564 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -202.069 Base-Backbone interact. energy: 1.529 local terms energy: -194.366118 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -38.329 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -692.396623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.396623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.654816 (E_RNA) where: Base-Base interactions energy: -477.149 where: short stacking energy: -203.414 Base-Backbone interact. energy: -0.006 local terms energy: -215.500134 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -61.290 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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -698.836162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.836162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.396418 (E_RNA) where: Base-Base interactions energy: -492.980 where: short stacking energy: -204.741 Base-Backbone interact. energy: 0.077 local terms energy: -206.494043 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -33.507 tors. eta vs tors. theta energy: -61.483 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: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -655.313953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.313953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.974476 (E_RNA) where: Base-Base interactions energy: -461.224 where: short stacking energy: -193.887 Base-Backbone interact. energy: -0.426 local terms energy: -194.324933 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -53.980 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -636.332991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.332991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.707444 (E_RNA) where: Base-Base interactions energy: -447.551 where: short stacking energy: -183.257 Base-Backbone interact. energy: -0.027 local terms energy: -189.129066 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -58.531 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -619.013805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.013805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.128003 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -176.038 Base-Backbone interact. energy: -0.010 local terms energy: -186.444717 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -64.545 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -597.692790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114026 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -169.399 Base-Backbone interact. energy: 0.832 local terms energy: -174.316717 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -52.930 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -605.207239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327452 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.204 local terms energy: -177.667359 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -53.402 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: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -554.073493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675932 (E_RNA) where: Base-Base interactions energy: -387.495 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.551 local terms energy: -166.630239 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -702.886053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.886053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.612446 (E_RNA) where: Base-Base interactions energy: -488.305 where: short stacking energy: -214.982 Base-Backbone interact. energy: -0.194 local terms energy: -215.113847 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -61.110 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: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -696.276914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.276914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.683187 (E_RNA) where: Base-Base interactions energy: -486.139 where: short stacking energy: -210.426 Base-Backbone interact. energy: -1.697 local terms energy: -208.847093 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -60.910 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -694.102230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.102230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.407339 (E_RNA) where: Base-Base interactions energy: -483.079 where: short stacking energy: -204.857 Base-Backbone interact. energy: -0.124 local terms energy: -211.204547 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -67.342 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -684.199483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.199483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.490586 (E_RNA) where: Base-Base interactions energy: -478.349 where: short stacking energy: -195.451 Base-Backbone interact. energy: -0.040 local terms energy: -206.101407 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -38.328 flat angles C4'-P-C4' energy: -40.364 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -690.292539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.292539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.113889 (E_RNA) where: Base-Base interactions energy: -484.803 where: short stacking energy: -192.873 Base-Backbone interact. energy: -0.093 local terms energy: -206.217120 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -40.944 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -57.640 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -631.166462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.166462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.363256 (E_RNA) where: Base-Base interactions energy: -451.165 where: short stacking energy: -191.474 Base-Backbone interact. energy: -0.282 local terms energy: -179.916889 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -61.489 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -631.177167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.177167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.687610 (E_RNA) where: Base-Base interactions energy: -455.652 where: short stacking energy: -192.511 Base-Backbone interact. energy: -0.062 local terms energy: -175.973649 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -59.772 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -575.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007144 (E_RNA) where: Base-Base interactions energy: -410.007 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.132 local terms energy: -165.868018 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -47.657 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: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -597.210516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.210516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062474 (E_RNA) where: Base-Base interactions energy: -431.258 where: short stacking energy: -180.471 Base-Backbone interact. energy: -0.841 local terms energy: -165.963571 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -50.179 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: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -594.292364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.292364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826727 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -183.393 Base-Backbone interact. energy: -0.199 local terms energy: -169.710790 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -51.833 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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -720.777175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.777175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.358569 (E_RNA) where: Base-Base interactions energy: -513.649 where: short stacking energy: -200.985 Base-Backbone interact. energy: -0.166 local terms energy: -208.543628 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -58.574 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -712.803630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.803630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.070241 (E_RNA) where: Base-Base interactions energy: -506.618 where: short stacking energy: -216.680 Base-Backbone interact. energy: 0.696 local terms energy: -207.148236 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -689.107885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.107885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.707701 (E_RNA) where: Base-Base interactions energy: -489.424 where: short stacking energy: -201.719 Base-Backbone interact. energy: 0.603 local terms energy: -200.886833 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -57.369 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: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -675.588683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.588683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.436840 (E_RNA) where: Base-Base interactions energy: -476.131 where: short stacking energy: -191.660 Base-Backbone interact. energy: 2.380 local terms energy: -202.685484 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -35.960 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -57.038 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: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -650.260044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.260044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.738795 (E_RNA) where: Base-Base interactions energy: -450.003 where: short stacking energy: -192.700 Base-Backbone interact. energy: -0.294 local terms energy: -200.441049 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -62.174 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -635.083840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.083840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.792288 (E_RNA) where: Base-Base interactions energy: -429.601 where: short stacking energy: -181.522 Base-Backbone interact. energy: -0.613 local terms energy: -205.578304 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -45.583 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -630.642030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.642030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.089267 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -180.046 Base-Backbone interact. energy: 0.185 local terms energy: -184.570348 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -37.544 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -58.295 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: 329 Temperature: 1.250000 Total energy: -587.404320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.994508 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.017 local terms energy: -176.165097 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -572.992739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598986 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.237 local terms energy: -163.701040 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -53.173 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: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -584.479434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.479434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.128293 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.253 local terms energy: -161.605950 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -47.663 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -723.930073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.930073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.268149 (E_RNA) where: Base-Base interactions energy: -511.701 where: short stacking energy: -195.548 Base-Backbone interact. energy: -0.457 local terms energy: -212.110626 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -61.848 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: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -699.381504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.381504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.435884 (E_RNA) where: Base-Base interactions energy: -480.256 where: short stacking energy: -211.020 Base-Backbone interact. energy: -1.991 local terms energy: -218.189324 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -66.152 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -689.877001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.877001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.108172 (E_RNA) where: Base-Base interactions energy: -491.976 where: short stacking energy: -214.159 Base-Backbone interact. energy: 0.073 local terms energy: -198.205286 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -39.854 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -60.942 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -676.156845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.156845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.484171 (E_RNA) where: Base-Base interactions energy: -481.817 where: short stacking energy: -197.763 Base-Backbone interact. energy: -0.016 local terms energy: -194.651222 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -61.176 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: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -662.277520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.277520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.546831 (E_RNA) where: Base-Base interactions energy: -457.086 where: short stacking energy: -197.068 Base-Backbone interact. energy: -0.968 local terms energy: -204.492506 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -62.719 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: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -649.811964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.811964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.979276 (E_RNA) where: Base-Base interactions energy: -464.237 where: short stacking energy: -190.203 Base-Backbone interact. energy: -0.097 local terms energy: -186.645916 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -57.842 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -620.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.525403 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.250 local terms energy: -186.180616 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -59.665 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -582.326810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.326810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124115 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.330 local terms energy: -164.803553 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -35.741 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -46.477 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -611.931085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.237773 (E_RNA) where: Base-Base interactions energy: -438.237 where: short stacking energy: -183.337 Base-Backbone interact. energy: 0.125 local terms energy: -174.126693 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -53.592 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: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -562.014701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875657 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -164.894 Base-Backbone interact. energy: 0.150 local terms energy: -162.705897 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -47.268 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: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -706.263148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.263148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.230324 (E_RNA) where: Base-Base interactions energy: -492.768 where: short stacking energy: -192.500 Base-Backbone interact. energy: -2.371 local terms energy: -212.091086 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -58.190 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -692.269793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.269793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.861223 (E_RNA) where: Base-Base interactions energy: -488.001 where: short stacking energy: -198.858 Base-Backbone interact. energy: -0.017 local terms energy: -204.843710 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -62.211 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -678.255189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.711219 (E_RNA) where: Base-Base interactions energy: -471.651 where: short stacking energy: -186.575 Base-Backbone interact. energy: -0.217 local terms energy: -206.843660 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -60.936 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -677.051496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.051496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.225970 (E_RNA) where: Base-Base interactions energy: -487.390 where: short stacking energy: -196.573 Base-Backbone interact. energy: -0.051 local terms energy: -189.785276 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -664.594829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.594829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.109717 (E_RNA) where: Base-Base interactions energy: -469.093 where: short stacking energy: -190.006 Base-Backbone interact. energy: 0.558 local terms energy: -196.574863 where: bonds (distance) C4'-P energy: -35.265 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -60.417 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: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -637.859086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.859086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.242421 (E_RNA) where: Base-Base interactions energy: -453.782 where: short stacking energy: -181.594 Base-Backbone interact. energy: -0.064 local terms energy: -184.396286 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -53.638 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -637.894966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.894966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.023030 (E_RNA) where: Base-Base interactions energy: -453.923 where: short stacking energy: -189.154 Base-Backbone interact. energy: -0.074 local terms energy: -184.026384 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -36.188 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -59.759 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -583.618801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.618801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.107094 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.552 local terms energy: -155.845603 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -604.799268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.799268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.320173 (E_RNA) where: Base-Base interactions energy: -420.891 where: short stacking energy: -174.091 Base-Backbone interact. energy: 0.013 local terms energy: -185.442223 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -565.363342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.363342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632974 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.958 local terms energy: -165.786144 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.659 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: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -714.046592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.046592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.834676 (E_RNA) where: Base-Base interactions energy: -501.540 where: short stacking energy: -203.672 Base-Backbone interact. energy: -0.369 local terms energy: -212.925116 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -38.347 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -58.790 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: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -687.130098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.130098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.636252 (E_RNA) where: Base-Base interactions energy: -487.009 where: short stacking energy: -191.188 Base-Backbone interact. energy: -0.412 local terms energy: -200.215196 where: bonds (distance) C4'-P energy: -38.477 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -57.936 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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -696.850094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.850094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.703258 (E_RNA) where: Base-Base interactions energy: -490.633 where: short stacking energy: -204.180 Base-Backbone interact. energy: -0.485 local terms energy: -206.584890 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -64.114 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: 332 Temperature: 1.050000 Total energy: -671.585552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.465443 (E_RNA) where: Base-Base interactions energy: -479.443 where: short stacking energy: -202.863 Base-Backbone interact. energy: -0.051 local terms energy: -192.971446 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -654.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.681212 (E_RNA) where: Base-Base interactions energy: -466.792 where: short stacking energy: -191.167 Base-Backbone interact. energy: 3.661 local terms energy: -191.550809 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -56.378 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: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -654.897360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.897360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.986228 (E_RNA) where: Base-Base interactions energy: -456.170 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.027 local terms energy: -199.789288 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -64.078 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -638.345601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.345601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.801749 (E_RNA) where: Base-Base interactions energy: -458.278 where: short stacking energy: -177.435 Base-Backbone interact. energy: -0.006 local terms energy: -180.517421 where: bonds (distance) C4'-P energy: -31.581 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -581.945667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.945667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183616 (E_RNA) where: Base-Base interactions energy: -418.466 where: short stacking energy: -168.735 Base-Backbone interact. energy: 2.592 local terms energy: -167.310096 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -604.968106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921643 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.226 local terms energy: -167.960006 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.067 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: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -532.633977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.633977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.978690 (E_RNA) where: Base-Base interactions energy: -377.383 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.371 local terms energy: -155.225363 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -34.561 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: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -692.161437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.161437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.664510 (E_RNA) where: Base-Base interactions energy: -478.839 where: short stacking energy: -207.118 Base-Backbone interact. energy: -1.360 local terms energy: -212.464900 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -63.149 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -703.703384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.703384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.002768 (E_RNA) where: Base-Base interactions energy: -489.863 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.659 local terms energy: -213.480796 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -40.864 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -65.261 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: 333 Temperature: 1.000000 Total energy: -676.720820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.720820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.859533 (E_RNA) where: Base-Base interactions energy: -479.233 where: short stacking energy: -202.528 Base-Backbone interact. energy: -0.023 local terms energy: -198.603710 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -38.812 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -61.069 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -679.771548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.771548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.313589 (E_RNA) where: Base-Base interactions energy: -496.820 where: short stacking energy: -196.000 Base-Backbone interact. energy: -0.741 local terms energy: -182.752041 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -59.074 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -660.689144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.689144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.437867 (E_RNA) where: Base-Base interactions energy: -456.782 where: short stacking energy: -196.615 Base-Backbone interact. energy: -0.293 local terms energy: -204.363436 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -37.975 flat angles P-C4'-P energy: -30.031 tors. eta vs tors. theta energy: -62.426 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -649.789649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.789649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.249577 (E_RNA) where: Base-Base interactions energy: -466.543 where: short stacking energy: -186.769 Base-Backbone interact. energy: 1.164 local terms energy: -184.870412 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -54.930 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -648.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.312248 (E_RNA) where: Base-Base interactions energy: -462.973 where: short stacking energy: -188.828 Base-Backbone interact. energy: -0.015 local terms energy: -186.324732 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -37.544 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -60.995 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: 333 Temperature: 1.250000 Total energy: -614.060220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.060220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.900129 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -182.274 Base-Backbone interact. energy: -0.033 local terms energy: -181.371369 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -60.394 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -579.389554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907863 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.153 local terms energy: -168.325474 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -53.138 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: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -555.258612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.258612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859498 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.180 local terms energy: -155.534489 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -42.118 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: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -696.873124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.873124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.428458 (E_RNA) where: Base-Base interactions energy: -488.229 where: short stacking energy: -213.554 Base-Backbone interact. energy: -0.073 local terms energy: -209.126738 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -59.708 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: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -708.897291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.897291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.469447 (E_RNA) where: Base-Base interactions energy: -498.468 where: short stacking energy: -205.455 Base-Backbone interact. energy: -0.004 local terms energy: -210.997727 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -35.206 flat angles C4'-P-C4' energy: -40.357 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -61.567 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: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -676.463048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.463048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.527912 (E_RNA) where: Base-Base interactions energy: -455.050 where: short stacking energy: -191.634 Base-Backbone interact. energy: -0.090 local terms energy: -221.387392 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -61.811 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: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -672.671014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.671014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.159862 (E_RNA) where: Base-Base interactions energy: -492.355 where: short stacking energy: -192.416 Base-Backbone interact. energy: 0.181 local terms energy: -180.985487 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -55.778 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -649.340000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.340000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.795512 (E_RNA) where: Base-Base interactions energy: -458.797 where: short stacking energy: -185.002 Base-Backbone interact. energy: -0.003 local terms energy: -190.995654 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -59.961 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: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -656.284121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.284121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.537457 (E_RNA) where: Base-Base interactions energy: -466.561 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.142 local terms energy: -189.834441 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -58.744 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -612.100277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.100277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.023829 (E_RNA) where: Base-Base interactions energy: -431.041 where: short stacking energy: -175.349 Base-Backbone interact. energy: 1.479 local terms energy: -183.462014 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -52.846 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: 8, replica: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -629.540347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.540347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.958736 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -180.024 Base-Backbone interact. energy: -0.032 local terms energy: -197.661140 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -55.958 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: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -588.897958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.897958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.670344 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.508 local terms energy: -173.923744 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -33.798 flat angles C4'-P-C4' energy: -38.061 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -51.662 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -588.334784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.667033 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -165.894 Base-Backbone interact. energy: 0.832 local terms energy: -174.676456 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -702.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.833838 (E_RNA) where: Base-Base interactions energy: -473.773 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.462 local terms energy: -228.598544 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -63.606 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: 335 Temperature: 0.950000 Total energy: -696.593710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.593710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.171440 (E_RNA) where: Base-Base interactions energy: -474.272 where: short stacking energy: -195.452 Base-Backbone interact. energy: -0.048 local terms energy: -222.852079 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -66.230 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -685.178283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.178283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.576114 (E_RNA) where: Base-Base interactions energy: -484.173 where: short stacking energy: -196.248 Base-Backbone interact. energy: -0.004 local terms energy: -201.398504 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -61.835 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: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -660.434286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.434286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.460358 (E_RNA) where: Base-Base interactions energy: -475.623 where: short stacking energy: -197.032 Base-Backbone interact. energy: 0.755 local terms energy: -186.591666 where: bonds (distance) C4'-P energy: -35.852 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -60.409 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -648.624585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.624585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.880048 (E_RNA) where: Base-Base interactions energy: -449.061 where: short stacking energy: -185.662 Base-Backbone interact. energy: -0.134 local terms energy: -199.684491 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -57.378 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -627.083154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.083154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.280412 (E_RNA) where: Base-Base interactions energy: -456.014 where: short stacking energy: -172.593 Base-Backbone interact. energy: -1.097 local terms energy: -171.168996 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -51.106 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: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -634.089134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.089134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.228117 (E_RNA) where: Base-Base interactions energy: -441.330 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.074 local terms energy: -192.823698 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -615.805099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.805099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.062821 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -170.980 Base-Backbone interact. energy: -0.322 local terms energy: -184.114703 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -53.035 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -617.024817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.024817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.416427 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -188.419 Base-Backbone interact. energy: -0.029 local terms energy: -177.930771 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -35.241 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -555.088361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.088361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.468678 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.325 local terms energy: -155.319167 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.357 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -688.807139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.807139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.193324 (E_RNA) where: Base-Base interactions energy: -484.722 where: short stacking energy: -194.508 Base-Backbone interact. energy: 0.032 local terms energy: -204.503868 where: bonds (distance) C4'-P energy: -37.112 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -59.792 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -690.315419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.315419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.486936 (E_RNA) where: Base-Base interactions energy: -482.066 where: short stacking energy: -199.871 Base-Backbone interact. energy: -0.207 local terms energy: -208.213645 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -60.828 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: 336 Temperature: 1.000000 Total energy: -694.644476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.004837 (E_RNA) where: Base-Base interactions energy: -483.067 where: short stacking energy: -201.988 Base-Backbone interact. energy: -0.397 local terms energy: -211.540648 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -63.978 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: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -677.830776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.830776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.208057 (E_RNA) where: Base-Base interactions energy: -472.278 where: short stacking energy: -196.888 Base-Backbone interact. energy: -0.012 local terms energy: -205.918046 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -61.385 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -652.397340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.397340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.837242 (E_RNA) where: Base-Base interactions energy: -455.334 where: short stacking energy: -183.383 Base-Backbone interact. energy: -0.245 local terms energy: -197.258723 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -60.004 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: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -651.319059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.319059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.425310 (E_RNA) where: Base-Base interactions energy: -459.739 where: short stacking energy: -194.570 Base-Backbone interact. energy: -0.097 local terms energy: -192.589677 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -35.540 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -54.620 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: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -644.425629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.425629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.958488 (E_RNA) where: Base-Base interactions energy: -453.355 where: short stacking energy: -180.958 Base-Backbone interact. energy: -0.067 local terms energy: -191.536228 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -56.961 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -605.748213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198037 (E_RNA) where: Base-Base interactions energy: -443.106 where: short stacking energy: -177.767 Base-Backbone interact. energy: 1.396 local terms energy: -164.488718 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -38.534 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -52.684 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -572.673592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.673592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.265852 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -159.404 Base-Backbone interact. energy: -0.356 local terms energy: -169.700661 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -53.045 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: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -539.026003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.154092 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.341 local terms energy: -150.925960 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -39.676 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: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -693.660873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.660873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.207285 (E_RNA) where: Base-Base interactions energy: -485.006 where: short stacking energy: -199.335 Base-Backbone interact. energy: -0.065 local terms energy: -209.136990 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -38.916 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -60.216 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -702.812191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.812191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.275873 (E_RNA) where: Base-Base interactions energy: -488.180 where: short stacking energy: -210.211 Base-Backbone interact. energy: -0.139 local terms energy: -214.957411 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -29.967 tors. eta vs tors. theta energy: -64.937 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -683.668694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.668694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.288584 (E_RNA) where: Base-Base interactions energy: -482.619 where: short stacking energy: -199.796 Base-Backbone interact. energy: -0.166 local terms energy: -201.503054 where: bonds (distance) C4'-P energy: -37.888 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -673.485486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.485486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.808837 (E_RNA) where: Base-Base interactions energy: -465.141 where: short stacking energy: -201.747 Base-Backbone interact. energy: -0.147 local terms energy: -208.521454 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -60.212 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -657.244538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.244538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.713585 (E_RNA) where: Base-Base interactions energy: -450.369 where: short stacking energy: -187.023 Base-Backbone interact. energy: 1.535 local terms energy: -208.879864 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -61.959 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -660.900671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.900671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.314339 (E_RNA) where: Base-Base interactions energy: -468.727 where: short stacking energy: -184.408 Base-Backbone interact. energy: -1.958 local terms energy: -190.628825 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -63.549 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -633.423549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.423549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.586503 (E_RNA) where: Base-Base interactions energy: -452.081 where: short stacking energy: -187.606 Base-Backbone interact. energy: 0.061 local terms energy: -181.566401 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -58.645 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: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -623.550260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.550260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.106107 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -174.396 Base-Backbone interact. energy: -1.030 local terms energy: -186.698846 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -574.781892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.781892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237914 (E_RNA) where: Base-Base interactions energy: -397.597 where: short stacking energy: -156.070 Base-Backbone interact. energy: 0.248 local terms energy: -177.889296 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -36.155 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -545.386154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.386154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572503 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -149.203 Base-Backbone interact. energy: -0.443 local terms energy: -152.148723 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -40.669 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: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -716.154046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.154046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.474833 (E_RNA) where: Base-Base interactions energy: -491.605 where: short stacking energy: -218.708 Base-Backbone interact. energy: -2.296 local terms energy: -222.574653 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -35.707 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -683.271987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.271987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.363161 (E_RNA) where: Base-Base interactions energy: -489.879 where: short stacking energy: -196.675 Base-Backbone interact. energy: 1.739 local terms energy: -195.224026 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -58.258 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: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -682.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.514182 (E_RNA) where: Base-Base interactions energy: -484.567 where: short stacking energy: -198.996 Base-Backbone interact. energy: -0.158 local terms energy: -198.788590 where: bonds (distance) C4'-P energy: -35.259 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -58.117 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -681.843176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.843176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.041542 (E_RNA) where: Base-Base interactions energy: -471.094 where: short stacking energy: -196.488 Base-Backbone interact. energy: -0.286 local terms energy: -210.661041 where: bonds (distance) C4'-P energy: -33.714 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -60.438 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: 338 Temperature: 1.100000 Total energy: -670.222189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.222189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.689388 (E_RNA) where: Base-Base interactions energy: -478.019 where: short stacking energy: -197.522 Base-Backbone interact. energy: -1.488 local terms energy: -191.182593 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -57.791 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: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -639.740632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.740632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.247074 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -192.110 Base-Backbone interact. energy: -0.254 local terms energy: -193.647920 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -60.556 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: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -643.612429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.979086 (E_RNA) where: Base-Base interactions energy: -452.679 where: short stacking energy: -188.800 Base-Backbone interact. energy: -0.476 local terms energy: -190.823508 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -36.695 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -618.912636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.912636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.617926 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -183.024 Base-Backbone interact. energy: -0.174 local terms energy: -188.826300 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -65.448 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: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -603.063670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.063670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.951457 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -185.253 Base-Backbone interact. energy: 0.451 local terms energy: -178.504986 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -27.725 tors. eta vs tors. theta energy: -56.440 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: 10, replica: 8 ===================================== Write number: 338 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: -575.868457 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.385 local terms energy: -151.994360 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -706.637392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.637392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.159372 (E_RNA) where: Base-Base interactions energy: -497.246 where: short stacking energy: -208.906 Base-Backbone interact. energy: -0.031 local terms energy: -209.881626 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -59.267 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -693.197897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.197897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.461514 (E_RNA) where: Base-Base interactions energy: -492.467 where: short stacking energy: -196.498 Base-Backbone interact. energy: -0.319 local terms energy: -200.675428 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -683.896313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.896313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.176586 (E_RNA) where: Base-Base interactions energy: -481.809 where: short stacking energy: -198.533 Base-Backbone interact. energy: -0.873 local terms energy: -201.494831 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -62.864 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -682.834425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.834425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.172345 (E_RNA) where: Base-Base interactions energy: -483.528 where: short stacking energy: -201.084 Base-Backbone interact. energy: 0.082 local terms energy: -199.726902 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -60.917 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: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -661.659250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.659250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.297357 (E_RNA) where: Base-Base interactions energy: -478.359 where: short stacking energy: -199.027 Base-Backbone interact. energy: -0.090 local terms energy: -183.848438 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -39.238 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -61.562 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: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -655.476692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.476692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.396356 (E_RNA) where: Base-Base interactions energy: -473.558 where: short stacking energy: -208.002 Base-Backbone interact. energy: -0.010 local terms energy: -182.828502 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -67.158 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: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -638.072563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.072563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.254299 (E_RNA) where: Base-Base interactions energy: -460.163 where: short stacking energy: -191.174 Base-Backbone interact. energy: -0.378 local terms energy: -177.713806 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -63.942 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -581.636522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913890 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -172.763 Base-Backbone interact. energy: -1.255 local terms energy: -172.863747 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -577.346394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.346394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822041 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -177.114 Base-Backbone interact. energy: -0.436 local terms energy: -159.197143 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -587.291900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.325714 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -164.164 Base-Backbone interact. energy: 0.887 local terms energy: -171.065375 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -716.221625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.221625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.905390 (E_RNA) where: Base-Base interactions energy: -499.211 where: short stacking energy: -207.290 Base-Backbone interact. energy: -0.112 local terms energy: -217.582556 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -64.790 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -700.713820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.713820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.032685 (E_RNA) where: Base-Base interactions energy: -499.679 where: short stacking energy: -216.004 Base-Backbone interact. energy: -0.004 local terms energy: -201.349594 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -681.219295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.219295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.717574 (E_RNA) where: Base-Base interactions energy: -485.900 where: short stacking energy: -193.867 Base-Backbone interact. energy: -0.072 local terms energy: -195.745530 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -667.851028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.851028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.060601 (E_RNA) where: Base-Base interactions energy: -463.016 where: short stacking energy: -193.785 Base-Backbone interact. energy: -0.063 local terms energy: -204.981972 where: bonds (distance) C4'-P energy: -38.523 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -60.862 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -669.825143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.825143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.391342 (E_RNA) where: Base-Base interactions energy: -470.336 where: short stacking energy: -200.717 Base-Backbone interact. energy: -0.260 local terms energy: -199.795239 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -64.343 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -660.985938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.985938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.224194 (E_RNA) where: Base-Base interactions energy: -463.240 where: short stacking energy: -193.696 Base-Backbone interact. energy: -0.617 local terms energy: -198.367199 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -38.713 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -644.787506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.787506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.378858 (E_RNA) where: Base-Base interactions energy: -464.368 where: short stacking energy: -189.642 Base-Backbone interact. energy: -0.074 local terms energy: -180.936995 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -65.127 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -577.663197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791989 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.678 local terms energy: -150.314155 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.717 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -609.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211341 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -177.160 Base-Backbone interact. energy: -0.025 local terms energy: -170.605706 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -56.714 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -585.990713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471543 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -162.025 Base-Backbone interact. energy: -0.125 local terms energy: -174.384645 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -704.790775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.790775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.604960 (E_RNA) where: Base-Base interactions energy: -493.855 where: short stacking energy: -206.336 Base-Backbone interact. energy: -0.069 local terms energy: -211.680678 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -62.501 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -705.445457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.505094 (E_RNA) where: Base-Base interactions energy: -485.750 where: short stacking energy: -206.833 Base-Backbone interact. energy: -0.139 local terms energy: -219.616607 where: bonds (distance) C4'-P energy: -37.175 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -68.212 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: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -689.555913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.555913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.843700 (E_RNA) where: Base-Base interactions energy: -484.769 where: short stacking energy: -201.541 Base-Backbone interact. energy: -0.153 local terms energy: -204.922404 where: bonds (distance) C4'-P energy: -35.285 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -62.221 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: 341 Temperature: 1.050000 Total energy: -676.732179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.732179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.002401 (E_RNA) where: Base-Base interactions energy: -475.341 where: short stacking energy: -193.300 Base-Backbone interact. energy: -0.148 local terms energy: -201.512917 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -57.385 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -656.037737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.037737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.117355 (E_RNA) where: Base-Base interactions energy: -469.862 where: short stacking energy: -183.337 Base-Backbone interact. energy: 1.214 local terms energy: -188.469140 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -58.619 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -635.606164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.606164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.087449 (E_RNA) where: Base-Base interactions energy: -444.515 where: short stacking energy: -189.482 Base-Backbone interact. energy: 2.167 local terms energy: -193.739564 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -55.766 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: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -646.825589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.825589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.154148 (E_RNA) where: Base-Base interactions energy: -456.980 where: short stacking energy: -183.719 Base-Backbone interact. energy: -0.012 local terms energy: -190.161972 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -604.663422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.598699 (E_RNA) where: Base-Base interactions energy: -435.444 where: short stacking energy: -180.444 Base-Backbone interact. energy: 0.725 local terms energy: -170.879634 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -57.046 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: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -589.496215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.496215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884967 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -176.942 Base-Backbone interact. energy: 1.929 local terms energy: -174.305625 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -524.392801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.392801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.258518 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.248 local terms energy: -138.024038 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -45.590 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -709.591416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.591416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.245799 (E_RNA) where: Base-Base interactions energy: -498.892 where: short stacking energy: -207.823 Base-Backbone interact. energy: -0.124 local terms energy: -211.229466 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -63.821 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: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -701.043711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.043711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.690129 (E_RNA) where: Base-Base interactions energy: -499.743 where: short stacking energy: -206.725 Base-Backbone interact. energy: 0.467 local terms energy: -202.414308 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -44.558 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -65.095 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -668.044267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.268956 (E_RNA) where: Base-Base interactions energy: -473.914 where: short stacking energy: -201.109 Base-Backbone interact. energy: -0.065 local terms energy: -194.289386 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -677.093556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.093556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.426122 (E_RNA) where: Base-Base interactions energy: -478.675 where: short stacking energy: -192.308 Base-Backbone interact. energy: 1.083 local terms energy: -199.834765 where: bonds (distance) C4'-P energy: -35.063 bonds (distance) P-C4' energy: -40.310 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -59.041 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: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -656.866063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.866063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.398852 (E_RNA) where: Base-Base interactions energy: -462.694 where: short stacking energy: -191.115 Base-Backbone interact. energy: -0.161 local terms energy: -194.543772 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -62.312 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -638.160085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.160085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.325983 (E_RNA) where: Base-Base interactions energy: -452.665 where: short stacking energy: -189.763 Base-Backbone interact. energy: -0.191 local terms energy: -185.469312 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -648.189708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.189708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.639527 (E_RNA) where: Base-Base interactions energy: -446.148 where: short stacking energy: -178.059 Base-Backbone interact. energy: -0.246 local terms energy: -202.245561 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -54.388 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: 342 Temperature: 1.250000 Total energy: -615.579909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.579909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.851508 (E_RNA) where: Base-Base interactions energy: -447.423 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.316 local terms energy: -168.112827 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -557.092652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.464969 (E_RNA) where: Base-Base interactions energy: -383.830 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.809 local terms energy: -172.825931 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -566.172429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.484381 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.575 local terms energy: -153.441836 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -47.738 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: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -707.423593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.423593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.921792 (E_RNA) where: Base-Base interactions energy: -497.404 where: short stacking energy: -217.664 Base-Backbone interact. energy: -0.388 local terms energy: -210.129205 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -704.737742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.737742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.087035 (E_RNA) where: Base-Base interactions energy: -495.373 where: short stacking energy: -201.807 Base-Backbone interact. energy: -0.347 local terms energy: -209.367623 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -61.246 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: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -689.985890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.360486 (E_RNA) where: Base-Base interactions energy: -475.596 where: short stacking energy: -209.032 Base-Backbone interact. energy: -0.022 local terms energy: -214.742148 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -67.264 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: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -666.484044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.484044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.958109 (E_RNA) where: Base-Base interactions energy: -472.003 where: short stacking energy: -195.689 Base-Backbone interact. energy: -0.130 local terms energy: -194.824901 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -63.310 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: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -658.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.732867 (E_RNA) where: Base-Base interactions energy: -470.748 where: short stacking energy: -180.755 Base-Backbone interact. energy: -0.801 local terms energy: -187.184331 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -58.409 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -645.140830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.140830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.431126 (E_RNA) where: Base-Base interactions energy: -452.101 where: short stacking energy: -193.911 Base-Backbone interact. energy: -0.010 local terms energy: -193.319781 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -36.114 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -61.069 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -626.298976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.298976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.157793 (E_RNA) where: Base-Base interactions energy: -450.383 where: short stacking energy: -178.264 Base-Backbone interact. energy: -0.210 local terms energy: -176.565066 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -57.677 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: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -576.256424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101370 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -155.693 Base-Backbone interact. energy: 1.765 local terms energy: -174.927852 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -618.153724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.153724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.466686 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -178.375 Base-Backbone interact. energy: -0.236 local terms energy: -169.057309 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -58.922 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: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -588.155492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.155492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.464857 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.364 local terms energy: -176.981481 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -55.651 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -711.747087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.747087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.895998 (E_RNA) where: Base-Base interactions energy: -494.806 where: short stacking energy: -208.749 Base-Backbone interact. energy: -0.027 local terms energy: -217.063512 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -62.347 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: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -701.052292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.052292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.168144 (E_RNA) where: Base-Base interactions energy: -483.964 where: short stacking energy: -208.982 Base-Backbone interact. energy: -0.005 local terms energy: -217.198769 where: bonds (distance) C4'-P energy: -39.846 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -68.638 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -690.020262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.020262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.599505 (E_RNA) where: Base-Base interactions energy: -475.481 where: short stacking energy: -188.100 Base-Backbone interact. energy: -0.104 local terms energy: -215.014764 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -62.447 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -664.186173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.186173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.614201 (E_RNA) where: Base-Base interactions energy: -464.563 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.880 local terms energy: -199.171233 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -60.097 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -662.167409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.167409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.996585 (E_RNA) where: Base-Base interactions energy: -470.185 where: short stacking energy: -191.205 Base-Backbone interact. energy: -0.032 local terms energy: -192.779102 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -634.802342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.802342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.329936 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -178.354 Base-Backbone interact. energy: -0.082 local terms energy: -189.675002 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -60.241 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -628.399717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.399717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.422851 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.355 local terms energy: -190.458627 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -57.323 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -587.853901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.853901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.479823 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -169.931 Base-Backbone interact. energy: 0.670 local terms energy: -175.207285 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -50.511 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: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -582.973550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.543304 (E_RNA) where: Base-Base interactions energy: -418.976 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.253 local terms energy: -164.314113 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -46.610 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: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -580.894759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.888126 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -156.363 Base-Backbone interact. energy: 1.195 local terms energy: -173.495462 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -53.321 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: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -699.587242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.587242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.526487 (E_RNA) where: Base-Base interactions energy: -492.895 where: short stacking energy: -200.457 Base-Backbone interact. energy: -0.098 local terms energy: -207.533254 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -40.163 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -64.663 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -729.855855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.855855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.016823 (E_RNA) where: Base-Base interactions energy: -504.398 where: short stacking energy: -227.357 Base-Backbone interact. energy: -0.013 local terms energy: -225.605977 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -69.865 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -685.960894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.960894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.195901 (E_RNA) where: Base-Base interactions energy: -486.653 where: short stacking energy: -203.977 Base-Backbone interact. energy: -0.172 local terms energy: -199.371332 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -43.755 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -56.510 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -684.526844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.526844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.410370 (E_RNA) where: Base-Base interactions energy: -482.178 where: short stacking energy: -203.940 Base-Backbone interact. energy: -0.010 local terms energy: -203.221881 where: bonds (distance) C4'-P energy: -33.828 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -61.747 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: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -640.816138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.816138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.530813 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -193.047 Base-Backbone interact. energy: -0.032 local terms energy: -191.067024 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -57.296 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -660.098847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.098847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.233842 (E_RNA) where: Base-Base interactions energy: -459.103 where: short stacking energy: -189.308 Base-Backbone interact. energy: -0.009 local terms energy: -201.121311 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -39.247 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -64.541 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: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -618.710434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.710434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.735158 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -172.578 Base-Backbone interact. energy: -0.219 local terms energy: -184.967036 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -608.268650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.009026 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -181.292 Base-Backbone interact. energy: 1.071 local terms energy: -170.266615 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.357 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: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -582.018613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.018613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773102 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -176.431 Base-Backbone interact. energy: -0.609 local terms energy: -160.903475 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.722 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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -583.464661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.464661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.677029 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.093 local terms energy: -169.891393 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -36.058 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -718.355200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.355200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.470365 (E_RNA) where: Base-Base interactions energy: -494.315 where: short stacking energy: -212.206 Base-Backbone interact. energy: -0.060 local terms energy: -224.096054 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -69.122 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -693.174333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.174333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.591046 (E_RNA) where: Base-Base interactions energy: -484.091 where: short stacking energy: -194.182 Base-Backbone interact. energy: -0.984 local terms energy: -208.516077 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -38.139 flat angles P-C4'-P energy: -35.023 tors. eta vs tors. theta energy: -64.406 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -678.032250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.032250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.302227 (E_RNA) where: Base-Base interactions energy: -467.856 where: short stacking energy: -194.809 Base-Backbone interact. energy: -0.226 local terms energy: -210.220201 where: bonds (distance) C4'-P energy: -40.317 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -58.946 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -675.204372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.204372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.444374 (E_RNA) where: Base-Base interactions energy: -482.724 where: short stacking energy: -209.176 Base-Backbone interact. energy: -0.823 local terms energy: -191.897359 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -63.024 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -656.318958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.318958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.483124 (E_RNA) where: Base-Base interactions energy: -470.739 where: short stacking energy: -201.929 Base-Backbone interact. energy: -0.104 local terms energy: -187.639539 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -635.779338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.779338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.209327 (E_RNA) where: Base-Base interactions energy: -449.296 where: short stacking energy: -183.968 Base-Backbone interact. energy: 1.686 local terms energy: -188.599309 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -49.842 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -642.612159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.612159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.979845 (E_RNA) where: Base-Base interactions energy: -459.880 where: short stacking energy: -194.386 Base-Backbone interact. energy: -0.640 local terms energy: -182.459643 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -39.870 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -62.322 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -617.543273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.543273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.486311 (E_RNA) where: Base-Base interactions energy: -452.112 where: short stacking energy: -177.974 Base-Backbone interact. energy: -0.555 local terms energy: -165.819302 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -37.348 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -55.713 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -599.759089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.733945 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -156.811 Base-Backbone interact. energy: 1.645 local terms energy: -176.518069 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -564.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.783164 (E_RNA) where: Base-Base interactions energy: -388.310 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.058 local terms energy: -176.415124 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -45.103 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -711.607502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.607502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.807577 (E_RNA) where: Base-Base interactions energy: -485.154 where: short stacking energy: -206.902 Base-Backbone interact. energy: -0.112 local terms energy: -226.540704 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -64.303 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: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -697.452955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.452955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.081557 (E_RNA) where: Base-Base interactions energy: -492.074 where: short stacking energy: -202.917 Base-Backbone interact. energy: -0.641 local terms energy: -205.366323 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -687.902741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.902741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.344326 (E_RNA) where: Base-Base interactions energy: -488.609 where: short stacking energy: -211.968 Base-Backbone interact. energy: -0.504 local terms energy: -199.231730 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -35.681 flat angles C4'-P-C4' energy: -38.426 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -62.323 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: 347 Temperature: 1.050000 Total energy: -663.283847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.283847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.634792 (E_RNA) where: Base-Base interactions energy: -467.297 where: short stacking energy: -195.997 Base-Backbone interact. energy: -0.040 local terms energy: -197.298177 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -62.123 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -674.561169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.561169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.307489 (E_RNA) where: Base-Base interactions energy: -477.596 where: short stacking energy: -200.438 Base-Backbone interact. energy: -2.883 local terms energy: -194.828032 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -37.128 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -63.278 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: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -649.881785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.881785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.552567 (E_RNA) where: Base-Base interactions energy: -457.966 where: short stacking energy: -180.056 Base-Backbone interact. energy: -0.024 local terms energy: -192.562056 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -61.399 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -619.304484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.304484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.372581 (E_RNA) where: Base-Base interactions energy: -439.591 where: short stacking energy: -177.129 Base-Backbone interact. energy: -0.372 local terms energy: -179.409781 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -56.833 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: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -631.126929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.126929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.647455 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -186.344 Base-Backbone interact. energy: -0.801 local terms energy: -187.901751 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -38.930 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -56.057 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -613.618187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.618187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.417939 (E_RNA) where: Base-Base interactions energy: -428.488 where: short stacking energy: -171.273 Base-Backbone interact. energy: -0.089 local terms energy: -185.841179 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -594.660081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.660081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.908669 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -169.066 Base-Backbone interact. energy: 0.876 local terms energy: -170.842146 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -52.964 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: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -712.912721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.912721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.056672 (E_RNA) where: Base-Base interactions energy: -506.936 where: short stacking energy: -211.106 Base-Backbone interact. energy: -0.294 local terms energy: -205.826064 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -696.803536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.803536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.307166 (E_RNA) where: Base-Base interactions energy: -482.080 where: short stacking energy: -206.272 Base-Backbone interact. energy: -0.127 local terms energy: -215.099948 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -43.186 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -66.216 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: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -678.166100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.166100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.851588 (E_RNA) where: Base-Base interactions energy: -479.936 where: short stacking energy: -200.133 Base-Backbone interact. energy: -2.659 local terms energy: -196.256777 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -41.134 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -65.579 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -683.989029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.989029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.226356 (E_RNA) where: Base-Base interactions energy: -479.082 where: short stacking energy: -208.031 Base-Backbone interact. energy: -0.001 local terms energy: -205.143223 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -41.971 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -64.304 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: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -659.647202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.647202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.954874 (E_RNA) where: Base-Base interactions energy: -459.537 where: short stacking energy: -192.043 Base-Backbone interact. energy: -0.228 local terms energy: -200.189652 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -39.885 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -60.635 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: 348 Temperature: 1.150000 Total energy: -636.445026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.445026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.152232 (E_RNA) where: Base-Base interactions energy: -453.369 where: short stacking energy: -188.563 Base-Backbone interact. energy: -0.232 local terms energy: -184.551361 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -633.500098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.500098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896818 (E_RNA) where: Base-Base interactions energy: -444.126 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.005 local terms energy: -189.765382 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -61.435 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -603.174305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670367 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -181.195 Base-Backbone interact. energy: -0.066 local terms energy: -178.629480 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -37.396 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -54.712 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: 348 Temperature: 1.300000 Total energy: -588.139198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.599730 (E_RNA) where: Base-Base interactions energy: -410.760 where: short stacking energy: -172.352 Base-Backbone interact. energy: -0.684 local terms energy: -177.156003 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -52.393 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -596.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.250166 (E_RNA) where: Base-Base interactions energy: -423.718 where: short stacking energy: -179.277 Base-Backbone interact. energy: 1.800 local terms energy: -175.332131 where: bonds (distance) C4'-P energy: -34.152 bonds (distance) P-C4' energy: -31.885 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -55.088 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -710.350856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.350856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.635303 (E_RNA) where: Base-Base interactions energy: -500.520 where: short stacking energy: -203.487 Base-Backbone interact. energy: -0.213 local terms energy: -209.902007 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -60.951 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -702.308253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.308253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.435363 (E_RNA) where: Base-Base interactions energy: -491.999 where: short stacking energy: -213.344 Base-Backbone interact. energy: -0.915 local terms energy: -209.521666 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -38.869 flat angles P-C4'-P energy: -28.537 tors. eta vs tors. theta energy: -68.072 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: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -703.469604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.469604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.729887 (E_RNA) where: Base-Base interactions energy: -496.532 where: short stacking energy: -207.736 Base-Backbone interact. energy: -0.267 local terms energy: -206.930790 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -66.105 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -681.852370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.852370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.633596 (E_RNA) where: Base-Base interactions energy: -479.424 where: short stacking energy: -201.784 Base-Backbone interact. energy: -0.020 local terms energy: -203.189490 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -669.918945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.918945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.297326 (E_RNA) where: Base-Base interactions energy: -455.012 where: short stacking energy: -204.000 Base-Backbone interact. energy: -1.532 local terms energy: -213.753153 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -35.675 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -634.210739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.210739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.565030 (E_RNA) where: Base-Base interactions energy: -447.588 where: short stacking energy: -187.677 Base-Backbone interact. energy: -0.371 local terms energy: -186.606070 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -54.658 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -625.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.540835 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -185.455 Base-Backbone interact. energy: -0.510 local terms energy: -187.662079 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -618.856118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.856118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.028220 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -175.127 Base-Backbone interact. energy: 0.689 local terms energy: -184.089886 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -58.650 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -591.337941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.337941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.017376 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.073 local terms energy: -178.759706 where: bonds (distance) C4'-P energy: -31.644 bonds (distance) P-C4' energy: -35.954 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -47.995 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -566.045181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.045181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648040 (E_RNA) where: Base-Base interactions energy: -397.523 where: short stacking energy: -156.319 Base-Backbone interact. energy: 1.161 local terms energy: -170.285987 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.941 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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -705.366592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.366592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.543186 (E_RNA) where: Base-Base interactions energy: -492.107 where: short stacking energy: -200.045 Base-Backbone interact. energy: -0.716 local terms energy: -212.720502 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -60.364 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -702.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.634211 (E_RNA) where: Base-Base interactions energy: -495.927 where: short stacking energy: -214.865 Base-Backbone interact. energy: 0.426 local terms energy: -207.133205 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -43.152 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -64.970 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: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -672.437746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.437746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.761820 (E_RNA) where: Base-Base interactions energy: -470.143 where: short stacking energy: -189.612 Base-Backbone interact. energy: -0.700 local terms energy: -201.918975 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -44.683 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -59.222 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -680.243991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.243991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.645805 (E_RNA) where: Base-Base interactions energy: -477.606 where: short stacking energy: -200.057 Base-Backbone interact. energy: -0.015 local terms energy: -203.024946 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -65.497 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -662.514907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.514907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.726066 (E_RNA) where: Base-Base interactions energy: -466.646 where: short stacking energy: -202.458 Base-Backbone interact. energy: -0.172 local terms energy: -195.908010 where: bonds (distance) C4'-P energy: -33.846 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -59.631 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: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -652.079938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.079938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.368820 (E_RNA) where: Base-Base interactions energy: -449.203 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.242 local terms energy: -202.923484 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -62.096 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -632.909769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.909769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.248096 (E_RNA) where: Base-Base interactions energy: -452.570 where: short stacking energy: -176.109 Base-Backbone interact. energy: -0.264 local terms energy: -180.414364 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.912 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: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -625.025347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.025347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.233155 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -181.052 Base-Backbone interact. energy: -0.728 local terms energy: -194.243706 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -31.869 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -589.065984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.065984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.887617 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.369 local terms energy: -166.368130 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -50.428 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: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -583.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016899 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.065 local terms energy: -166.014287 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.520 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: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -691.748890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.748890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.849177 (E_RNA) where: Base-Base interactions energy: -480.288 where: short stacking energy: -196.251 Base-Backbone interact. energy: 1.786 local terms energy: -213.347224 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -58.112 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: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -710.320381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.320381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.490735 (E_RNA) where: Base-Base interactions energy: -488.927 where: short stacking energy: -210.097 Base-Backbone interact. energy: -0.091 local terms energy: -221.472782 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -689.460416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.460416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.885474 (E_RNA) where: Base-Base interactions energy: -481.676 where: short stacking energy: -199.661 Base-Backbone interact. energy: -0.406 local terms energy: -207.804134 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -668.201011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.201011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.349111 (E_RNA) where: Base-Base interactions energy: -475.981 where: short stacking energy: -192.311 Base-Backbone interact. energy: -0.023 local terms energy: -192.345616 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -38.027 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -61.666 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -670.515988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.515988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.828193 (E_RNA) where: Base-Base interactions energy: -483.613 where: short stacking energy: -200.059 Base-Backbone interact. energy: 0.516 local terms energy: -187.730835 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -58.481 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -639.631656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.631656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.898837 (E_RNA) where: Base-Base interactions energy: -460.952 where: short stacking energy: -198.927 Base-Backbone interact. energy: 0.119 local terms energy: -179.066521 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -61.084 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -628.779199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.779199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.116608 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -171.447 Base-Backbone interact. energy: -0.130 local terms energy: -187.502015 where: bonds (distance) C4'-P energy: -37.894 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -54.891 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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -613.385238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.385238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536368 (E_RNA) where: Base-Base interactions energy: -437.421 where: short stacking energy: -178.733 Base-Backbone interact. energy: -0.137 local terms energy: -176.977921 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -54.913 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -575.759398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954605 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -171.594 Base-Backbone interact. energy: 0.035 local terms energy: -159.897971 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -33.783 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -569.233088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.233088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.990218 (E_RNA) where: Base-Base interactions energy: -410.381 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.691 local terms energy: -160.918422 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -701.797042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.797042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.077803 (E_RNA) where: Base-Base interactions energy: -489.681 where: short stacking energy: -209.591 Base-Backbone interact. energy: -0.559 local terms energy: -211.837919 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -62.047 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: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -694.737683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.737683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.203815 (E_RNA) where: Base-Base interactions energy: -478.466 where: short stacking energy: -205.529 Base-Backbone interact. energy: -0.084 local terms energy: -216.653437 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -686.196782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.196782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.432154 (E_RNA) where: Base-Base interactions energy: -480.047 where: short stacking energy: -204.028 Base-Backbone interact. energy: -0.207 local terms energy: -206.178467 where: bonds (distance) C4'-P energy: -32.147 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -64.638 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: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -668.916174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.916174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.282575 (E_RNA) where: Base-Base interactions energy: -466.790 where: short stacking energy: -199.216 Base-Backbone interact. energy: -0.119 local terms energy: -202.373931 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -666.690443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.690443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.971491 (E_RNA) where: Base-Base interactions energy: -461.633 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.103 local terms energy: -205.234923 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -63.705 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: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -647.375391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.375391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.625022 (E_RNA) where: Base-Base interactions energy: -463.051 where: short stacking energy: -196.660 Base-Backbone interact. energy: 1.051 local terms energy: -185.624998 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -57.455 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -621.951766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.951766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.526090 (E_RNA) where: Base-Base interactions energy: -438.294 where: short stacking energy: -179.057 Base-Backbone interact. energy: -0.186 local terms energy: -184.045688 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -56.714 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: 352 Temperature: 1.250000 Total energy: -615.429187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.429187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.591408 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -177.336 Base-Backbone interact. energy: 0.304 local terms energy: -176.287114 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -53.924 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: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -581.121381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.121381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.665523 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.125 local terms energy: -173.533921 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -540.324844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.324844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.691663 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -141.436 Base-Backbone interact. energy: -0.564 local terms energy: -147.333593 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -38.171 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: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -713.396905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.396905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.723025 (E_RNA) where: Base-Base interactions energy: -493.968 where: short stacking energy: -210.738 Base-Backbone interact. energy: -0.657 local terms energy: -219.097761 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -63.178 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: 353 Temperature: 0.950000 Total energy: -703.751656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.751656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.308166 (E_RNA) where: Base-Base interactions energy: -480.424 where: short stacking energy: -200.836 Base-Backbone interact. energy: -1.039 local terms energy: -222.844900 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -39.528 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -692.178167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.178167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.592477 (E_RNA) where: Base-Base interactions energy: -496.612 where: short stacking energy: -206.638 Base-Backbone interact. energy: -0.607 local terms energy: -196.373437 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -66.788 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -671.313354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.313354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.601807 (E_RNA) where: Base-Base interactions energy: -469.582 where: short stacking energy: -201.765 Base-Backbone interact. energy: 0.455 local terms energy: -202.474615 where: bonds (distance) C4'-P energy: -36.007 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -61.553 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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -650.899828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.899828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.293333 (E_RNA) where: Base-Base interactions energy: -454.489 where: short stacking energy: -188.107 Base-Backbone interact. energy: -0.324 local terms energy: -196.480587 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -59.630 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -650.509476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.509476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.704567 (E_RNA) where: Base-Base interactions energy: -465.529 where: short stacking energy: -183.496 Base-Backbone interact. energy: -0.347 local terms energy: -184.828833 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -636.229513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.229513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.088473 (E_RNA) where: Base-Base interactions energy: -457.119 where: short stacking energy: -184.672 Base-Backbone interact. energy: -0.237 local terms energy: -180.731657 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -60.590 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -628.914468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.914468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.195358 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -172.274 Base-Backbone interact. energy: 0.374 local terms energy: -181.295164 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.102 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: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -586.043483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946169 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.047 local terms energy: -184.301670 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -539.797083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.447358 (E_RNA) where: Base-Base interactions energy: -389.054 where: short stacking energy: -142.800 Base-Backbone interact. energy: 1.471 local terms energy: -152.864316 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -39.886 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: 354 Temperature: 0.900000 Total energy: -698.803577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.803577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.948930 (E_RNA) where: Base-Base interactions energy: -483.797 where: short stacking energy: -201.023 Base-Backbone interact. energy: -0.005 local terms energy: -215.146948 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -62.840 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: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -704.134286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.134286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.336678 (E_RNA) where: Base-Base interactions energy: -495.748 where: short stacking energy: -201.439 Base-Backbone interact. energy: -0.537 local terms energy: -208.052413 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -60.121 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: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -680.762264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.762264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.309179 (E_RNA) where: Base-Base interactions energy: -473.673 where: short stacking energy: -196.920 Base-Backbone interact. energy: -0.070 local terms energy: -207.566108 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -29.915 tors. eta vs tors. theta energy: -66.049 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -676.920785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.920785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.059408 (E_RNA) where: Base-Base interactions energy: -473.744 where: short stacking energy: -197.643 Base-Backbone interact. energy: -0.501 local terms energy: -202.814502 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -65.139 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -662.664408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.664408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.928068 (E_RNA) where: Base-Base interactions energy: -461.387 where: short stacking energy: -196.676 Base-Backbone interact. energy: -0.135 local terms energy: -201.406359 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -40.239 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -62.734 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -636.621813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.621813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.938103 (E_RNA) where: Base-Base interactions energy: -451.691 where: short stacking energy: -177.693 Base-Backbone interact. energy: -0.309 local terms energy: -184.938240 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -630.833552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.833552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.269596 (E_RNA) where: Base-Base interactions energy: -441.539 where: short stacking energy: -184.939 Base-Backbone interact. energy: -0.330 local terms energy: -189.400659 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -61.555 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: 354 Temperature: 1.250000 Total energy: -605.306452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.306452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.680311 (E_RNA) where: Base-Base interactions energy: -431.482 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.409 local terms energy: -173.789852 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.365 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: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -559.335158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.335158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506273 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -168.031 Base-Backbone interact. energy: 0.194 local terms energy: -145.835700 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -571.832509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.406976 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.324 local terms energy: -164.819049 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -49.091 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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -709.567863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.567863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.790664 (E_RNA) where: Base-Base interactions energy: -492.248 where: short stacking energy: -213.084 Base-Backbone interact. energy: -0.046 local terms energy: -217.497052 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -67.290 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -688.892145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.892145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.994296 (E_RNA) where: Base-Base interactions energy: -481.585 where: short stacking energy: -209.766 Base-Backbone interact. energy: -0.089 local terms energy: -207.320795 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -65.075 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -684.406880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.406880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.842785 (E_RNA) where: Base-Base interactions energy: -485.484 where: short stacking energy: -196.813 Base-Backbone interact. energy: -0.612 local terms energy: -198.747303 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -60.882 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: 355 Temperature: 1.050000 Total energy: -685.461164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.461164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.456300 (E_RNA) where: Base-Base interactions energy: -491.393 where: short stacking energy: -198.993 Base-Backbone interact. energy: 0.368 local terms energy: -195.431473 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -28.908 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -659.707095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.707095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.761902 (E_RNA) where: Base-Base interactions energy: -458.726 where: short stacking energy: -200.489 Base-Backbone interact. energy: -0.354 local terms energy: -200.681649 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -56.823 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -633.235082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.235082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.462039 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -184.833 Base-Backbone interact. energy: -0.494 local terms energy: -188.852348 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -59.211 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -626.400889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.400889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.104854 (E_RNA) where: Base-Base interactions energy: -445.010 where: short stacking energy: -183.942 Base-Backbone interact. energy: 0.126 local terms energy: -182.220431 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -42.121 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -57.666 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -641.110271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.110271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.124634 (E_RNA) where: Base-Base interactions energy: -456.673 where: short stacking energy: -194.465 Base-Backbone interact. energy: -0.082 local terms energy: -184.369081 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -58.073 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -577.234270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490172 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.117 local terms energy: -170.664777 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -52.488 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -552.153075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.153075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629495 (E_RNA) where: Base-Base interactions energy: -402.190 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.247 local terms energy: -150.192128 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -704.874523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.874523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.300375 (E_RNA) where: Base-Base interactions energy: -492.854 where: short stacking energy: -212.071 Base-Backbone interact. energy: -0.896 local terms energy: -211.550496 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -31.951 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -66.880 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -709.096776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.096776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.441109 (E_RNA) where: Base-Base interactions energy: -482.374 where: short stacking energy: -212.395 Base-Backbone interact. energy: -0.044 local terms energy: -227.022885 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -38.397 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -66.166 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -681.126362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.126362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.349151 (E_RNA) where: Base-Base interactions energy: -479.081 where: short stacking energy: -203.208 Base-Backbone interact. energy: -0.051 local terms energy: -202.216537 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -65.208 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: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -658.790372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.790372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.163848 (E_RNA) where: Base-Base interactions energy: -454.264 where: short stacking energy: -186.022 Base-Backbone interact. energy: -0.333 local terms energy: -204.567095 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -59.768 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: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -658.966249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.966249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.382930 (E_RNA) where: Base-Base interactions energy: -464.140 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.009 local terms energy: -195.233822 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -58.131 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: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -642.457910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.457910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.073274 (E_RNA) where: Base-Base interactions energy: -451.676 where: short stacking energy: -171.311 Base-Backbone interact. energy: -1.195 local terms energy: -190.203097 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -37.891 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -58.056 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -619.780573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.780573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.100946 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -178.944 Base-Backbone interact. energy: -0.171 local terms energy: -185.973038 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.148 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -620.979055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.979055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.683272 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -180.876 Base-Backbone interact. energy: 0.006 local terms energy: -195.386455 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -55.755 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: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -562.534328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.977269 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.611 local terms energy: -160.499377 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -44.379 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -589.971041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.971041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426953 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -170.475 Base-Backbone interact. energy: 0.780 local terms energy: -168.104609 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -40.051 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -50.024 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: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -706.098964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.098964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.391338 (E_RNA) where: Base-Base interactions energy: -488.572 where: short stacking energy: -213.374 Base-Backbone interact. energy: -0.272 local terms energy: -217.547499 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -34.444 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -66.239 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: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -689.081721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.081721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.257173 (E_RNA) where: Base-Base interactions energy: -490.338 where: short stacking energy: -200.734 Base-Backbone interact. energy: -0.055 local terms energy: -198.864322 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -681.191150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.191150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.344328 (E_RNA) where: Base-Base interactions energy: -474.001 where: short stacking energy: -202.444 Base-Backbone interact. energy: -0.003 local terms energy: -207.341219 where: bonds (distance) C4'-P energy: -37.298 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -64.252 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -683.350170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.350170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.723252 (E_RNA) where: Base-Base interactions energy: -482.465 where: short stacking energy: -196.774 Base-Backbone interact. energy: -0.963 local terms energy: -200.295266 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -61.632 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -677.133647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.133647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.868995 (E_RNA) where: Base-Base interactions energy: -473.900 where: short stacking energy: -188.557 Base-Backbone interact. energy: -0.014 local terms energy: -203.954406 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -65.489 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -630.408911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.408911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.839821 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -182.457 Base-Backbone interact. energy: -0.172 local terms energy: -194.489616 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -52.475 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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -630.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.808026 (E_RNA) where: Base-Base interactions energy: -454.348 where: short stacking energy: -186.949 Base-Backbone interact. energy: -0.290 local terms energy: -176.169799 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -37.689 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -59.982 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -610.422156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.422156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.396278 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -169.373 Base-Backbone interact. energy: 2.503 local terms energy: -198.846915 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -58.585 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: 357 Temperature: 1.300000 Total energy: -557.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.151844 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.034 local terms energy: -163.126764 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -573.052331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.663832 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -173.955 Base-Backbone interact. energy: -0.021 local terms energy: -160.222812 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -54.807 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: 358 Temperature: 0.900000 Total energy: -705.218114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.218114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.321757 (E_RNA) where: Base-Base interactions energy: -488.412 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.037 local terms energy: -216.873256 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -66.508 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: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -683.703137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.703137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.364477 (E_RNA) where: Base-Base interactions energy: -484.037 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.459 local terms energy: -199.868750 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -41.479 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -58.393 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: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -682.098526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.098526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.769488 (E_RNA) where: Base-Base interactions energy: -471.028 where: short stacking energy: -194.366 Base-Backbone interact. energy: -0.221 local terms energy: -211.520620 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -61.508 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: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -686.522008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.522008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.780911 (E_RNA) where: Base-Base interactions energy: -480.425 where: short stacking energy: -202.869 Base-Backbone interact. energy: -0.012 local terms energy: -206.344642 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -62.679 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: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -679.792500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.792500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.962763 (E_RNA) where: Base-Base interactions energy: -480.640 where: short stacking energy: -199.683 Base-Backbone interact. energy: -0.531 local terms energy: -198.791273 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -61.807 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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -653.970869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.970869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.644004 (E_RNA) where: Base-Base interactions energy: -454.738 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.074 local terms energy: -199.831453 where: bonds (distance) C4'-P energy: -35.703 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -59.496 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -616.641690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.641690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.110364 (E_RNA) where: Base-Base interactions energy: -429.435 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.066 local terms energy: -187.608876 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -58.433 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: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -615.232809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.232809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.269979 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.534 local terms energy: -173.860344 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -35.155 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -47.955 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -582.284040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.284040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.910003 (E_RNA) where: Base-Base interactions energy: -435.681 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.180 local terms energy: -147.048328 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -47.143 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: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -587.315414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.315414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.385358 (E_RNA) where: Base-Base interactions energy: -410.096 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.109 local terms energy: -178.180199 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -57.958 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -706.197108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.197108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.459384 (E_RNA) where: Base-Base interactions energy: -492.273 where: short stacking energy: -213.792 Base-Backbone interact. energy: -0.082 local terms energy: -214.104580 where: bonds (distance) C4'-P energy: -39.195 bonds (distance) P-C4' energy: -36.047 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -65.136 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -694.858520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.858520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.180483 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -210.596 Base-Backbone interact. energy: -0.002 local terms energy: -207.139208 where: bonds (distance) C4'-P energy: -37.994 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -67.823 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -682.685471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.685471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.950486 (E_RNA) where: Base-Base interactions energy: -486.053 where: short stacking energy: -210.085 Base-Backbone interact. energy: -0.139 local terms energy: -196.758642 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -653.595447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.595447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.144815 (E_RNA) where: Base-Base interactions energy: -460.858 where: short stacking energy: -190.560 Base-Backbone interact. energy: -0.305 local terms energy: -192.981896 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -53.507 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -669.775541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.775541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.514775 (E_RNA) where: Base-Base interactions energy: -470.061 where: short stacking energy: -198.000 Base-Backbone interact. energy: -0.508 local terms energy: -199.945227 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -62.395 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -613.376760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.376760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.933440 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.045 local terms energy: -182.287725 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -28.021 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -632.889540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.889540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.261248 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -181.032 Base-Backbone interact. energy: -0.829 local terms energy: -181.514373 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -30.518 tors. eta vs tors. theta energy: -58.047 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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -613.355878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.355878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.643811 (E_RNA) where: Base-Base interactions energy: -440.550 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.193 local terms energy: -173.900881 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -587.190751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537040 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -150.833 Base-Backbone interact. energy: -0.111 local terms energy: -182.819894 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -39.255 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -585.482900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.906356 (E_RNA) where: Base-Base interactions energy: -422.311 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.235 local terms energy: -163.360907 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -52.002 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -722.770601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.770601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.051521 (E_RNA) where: Base-Base interactions energy: -505.215 where: short stacking energy: -220.869 Base-Backbone interact. energy: -0.258 local terms energy: -217.578204 where: bonds (distance) C4'-P energy: -36.379 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -66.623 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: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -698.608608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.608608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.037278 (E_RNA) where: Base-Base interactions energy: -490.395 where: short stacking energy: -208.092 Base-Backbone interact. energy: -0.155 local terms energy: -208.487489 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -39.818 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -674.572418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.572418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.184138 (E_RNA) where: Base-Base interactions energy: -482.293 where: short stacking energy: -185.142 Base-Backbone interact. energy: 0.414 local terms energy: -193.304900 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -57.566 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -682.032245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.032245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.371760 (E_RNA) where: Base-Base interactions energy: -486.447 where: short stacking energy: -199.509 Base-Backbone interact. energy: 0.021 local terms energy: -195.945028 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -64.712 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -681.840975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.840975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.966299 (E_RNA) where: Base-Base interactions energy: -479.518 where: short stacking energy: -202.546 Base-Backbone interact. energy: -0.253 local terms energy: -202.195166 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -63.530 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: 360 Temperature: 1.150000 Total energy: -619.117217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.117217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.606880 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.971 local terms energy: -187.788571 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -57.117 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -624.185469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.185469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.463620 (E_RNA) where: Base-Base interactions energy: -443.907 where: short stacking energy: -176.766 Base-Backbone interact. energy: -0.201 local terms energy: -180.354948 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -615.917170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.917170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.470254 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -181.822 Base-Backbone interact. energy: -0.635 local terms energy: -185.622894 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -55.093 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -589.900300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.900300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.565937 (E_RNA) where: Base-Base interactions energy: -407.828 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.051 local terms energy: -182.686937 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -49.420 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -572.305736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984617 (E_RNA) where: Base-Base interactions energy: -409.667 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.091 local terms energy: -164.226445 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.641 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -709.733155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.733155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.938614 (E_RNA) where: Base-Base interactions energy: -493.974 where: short stacking energy: -209.750 Base-Backbone interact. energy: -0.098 local terms energy: -215.867303 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -45.483 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -65.500 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: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -707.479408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.479408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.538149 (E_RNA) where: Base-Base interactions energy: -497.579 where: short stacking energy: -202.979 Base-Backbone interact. energy: -0.005 local terms energy: -209.954204 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -677.132206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.132206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.602875 (E_RNA) where: Base-Base interactions energy: -485.687 where: short stacking energy: -198.244 Base-Backbone interact. energy: -0.037 local terms energy: -191.879180 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -61.735 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -671.316255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.316255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.620895 (E_RNA) where: Base-Base interactions energy: -478.152 where: short stacking energy: -200.687 Base-Backbone interact. energy: -0.022 local terms energy: -193.446918 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -37.315 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -63.392 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -661.659218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.659218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.946685 (E_RNA) where: Base-Base interactions energy: -464.861 where: short stacking energy: -200.310 Base-Backbone interact. energy: -0.333 local terms energy: -196.752720 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -59.347 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -639.414462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.069134 (E_RNA) where: Base-Base interactions energy: -448.848 where: short stacking energy: -168.594 Base-Backbone interact. energy: 1.549 local terms energy: -192.770886 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -626.891358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.891358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.119584 (E_RNA) where: Base-Base interactions energy: -447.115 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.291 local terms energy: -179.713454 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -53.557 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: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -609.129687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.656376 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -167.898 Base-Backbone interact. energy: -0.399 local terms energy: -181.441152 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -61.274 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -565.473272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.887942 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -146.607 Base-Backbone interact. energy: 0.370 local terms energy: -178.358099 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -552.143112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.143112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321112 (E_RNA) where: Base-Base interactions energy: -397.546 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.429 local terms energy: -156.346689 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -711.584628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.584628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.925228 (E_RNA) where: Base-Base interactions energy: -496.579 where: short stacking energy: -216.886 Base-Backbone interact. energy: -0.014 local terms energy: -215.332587 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -69.540 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: 10 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -708.006259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.006259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.247307 (E_RNA) where: Base-Base interactions energy: -495.444 where: short stacking energy: -209.014 Base-Backbone interact. energy: -0.053 local terms energy: -212.750519 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -64.118 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -683.951964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.951964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.578768 (E_RNA) where: Base-Base interactions energy: -483.359 where: short stacking energy: -208.259 Base-Backbone interact. energy: 0.208 local terms energy: -201.427709 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -65.891 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -660.673510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.673510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.336564 (E_RNA) where: Base-Base interactions energy: -464.655 where: short stacking energy: -198.168 Base-Backbone interact. energy: 2.239 local terms energy: -198.919740 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -62.997 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -660.199106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.199106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.960764 (E_RNA) where: Base-Base interactions energy: -476.536 where: short stacking energy: -189.863 Base-Backbone interact. energy: -0.314 local terms energy: -184.111539 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -51.240 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -625.822305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.822305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.902635 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -172.878 Base-Backbone interact. energy: -0.238 local terms energy: -190.856189 where: bonds (distance) C4'-P energy: -34.060 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -49.437 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: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -626.986754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.986754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.031640 (E_RNA) where: Base-Base interactions energy: -442.599 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.388 local terms energy: -184.044870 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -611.420297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.064870 (E_RNA) where: Base-Base interactions energy: -435.512 where: short stacking energy: -172.899 Base-Backbone interact. energy: -0.306 local terms energy: -176.246259 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -52.985 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -588.690558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.690558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.205258 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.149 local terms energy: -182.523280 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -548.656530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706734 (E_RNA) where: Base-Base interactions energy: -394.553 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.146 local terms energy: -155.007666 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -45.167 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: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -712.142142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.142142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.675831 (E_RNA) where: Base-Base interactions energy: -503.326 where: short stacking energy: -211.854 Base-Backbone interact. energy: -0.042 local terms energy: -209.308005 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -62.134 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: 363 Temperature: 0.950000 Total energy: -688.972957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.972957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.053987 (E_RNA) where: Base-Base interactions energy: -483.100 where: short stacking energy: -207.787 Base-Backbone interact. energy: 0.526 local terms energy: -206.479891 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -64.512 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: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -692.167149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.167149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.360486 (E_RNA) where: Base-Base interactions energy: -476.088 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.104 local terms energy: -216.168993 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -67.146 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -673.170872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.170872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.747822 (E_RNA) where: Base-Base interactions energy: -477.858 where: short stacking energy: -198.148 Base-Backbone interact. energy: -0.050 local terms energy: -195.839592 where: bonds (distance) C4'-P energy: -34.863 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -661.960722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.960722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.702084 (E_RNA) where: Base-Base interactions energy: -457.754 where: short stacking energy: -193.821 Base-Backbone interact. energy: -0.259 local terms energy: -204.689747 where: bonds (distance) C4'-P energy: -35.569 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -30.577 tors. eta vs tors. theta energy: -64.217 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -628.713391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.713391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.911835 (E_RNA) where: Base-Base interactions energy: -447.970 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.144 local terms energy: -180.797478 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -51.973 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -611.966449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.966449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.914784 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -179.295 Base-Backbone interact. energy: -0.023 local terms energy: -182.364047 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -60.193 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: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -623.768385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.768385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.017803 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -178.466 Base-Backbone interact. energy: 0.578 local terms energy: -180.938700 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -51.157 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: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -616.098317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.098317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.777040 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -176.345 Base-Backbone interact. energy: 0.931 local terms energy: -180.278022 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -28.467 tors. eta vs tors. theta energy: -52.970 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -553.685328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.217994 (E_RNA) where: Base-Base interactions energy: -384.555 where: short stacking energy: -153.881 Base-Backbone interact. energy: 0.028 local terms energy: -169.691156 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -44.272 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -711.493385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.493385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.631312 (E_RNA) where: Base-Base interactions energy: -492.317 where: short stacking energy: -211.556 Base-Backbone interact. energy: -0.042 local terms energy: -219.272314 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -37.717 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -65.373 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -701.555874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.555874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.215190 (E_RNA) where: Base-Base interactions energy: -492.062 where: short stacking energy: -216.496 Base-Backbone interact. energy: -0.007 local terms energy: -210.146603 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.076 tors. eta vs tors. theta energy: -64.291 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: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -680.604291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.604291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.007592 (E_RNA) where: Base-Base interactions energy: -481.798 where: short stacking energy: -203.581 Base-Backbone interact. energy: -0.094 local terms energy: -199.115418 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -670.448065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.448065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.847642 (E_RNA) where: Base-Base interactions energy: -468.834 where: short stacking energy: -189.103 Base-Backbone interact. energy: -0.030 local terms energy: -201.983383 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -662.744656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.744656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.008740 (E_RNA) where: Base-Base interactions energy: -457.672 where: short stacking energy: -196.347 Base-Backbone interact. energy: -0.421 local terms energy: -204.915283 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -34.616 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -63.401 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -646.180677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.100906 (E_RNA) where: Base-Base interactions energy: -456.300 where: short stacking energy: -194.647 Base-Backbone interact. energy: -0.372 local terms energy: -190.429252 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -36.555 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -60.828 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: 7, replica: 6 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -603.677583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.677583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506200 (E_RNA) where: Base-Base interactions energy: -413.231 where: short stacking energy: -169.522 Base-Backbone interact. energy: -0.129 local terms energy: -191.146202 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -618.549474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.549474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.792808 (E_RNA) where: Base-Base interactions energy: -433.298 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.144 local terms energy: -186.350732 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -565.491299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766685 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.608 local terms energy: -173.280068 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -585.517563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.267128 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -175.127 Base-Backbone interact. energy: 0.373 local terms energy: -157.239187 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -53.797 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -717.090780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.090780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.549678 (E_RNA) where: Base-Base interactions energy: -501.300 where: short stacking energy: -211.810 Base-Backbone interact. energy: -0.046 local terms energy: -216.203562 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -39.976 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -65.039 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: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -706.423799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.423799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.194328 (E_RNA) where: Base-Base interactions energy: -499.775 where: short stacking energy: -207.239 Base-Backbone interact. energy: -0.009 local terms energy: -208.410862 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -668.561229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.561229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.412461 (E_RNA) where: Base-Base interactions energy: -461.695 where: short stacking energy: -190.923 Base-Backbone interact. energy: -0.097 local terms energy: -207.620054 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -668.735450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.735450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.986544 (E_RNA) where: Base-Base interactions energy: -469.800 where: short stacking energy: -187.755 Base-Backbone interact. energy: -0.029 local terms energy: -199.157082 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -30.619 tors. eta vs tors. theta energy: -56.042 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -669.883175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.883175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.563626 (E_RNA) where: Base-Base interactions energy: -462.921 where: short stacking energy: -199.558 Base-Backbone interact. energy: -1.752 local terms energy: -205.889839 where: bonds (distance) C4'-P energy: -38.176 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -62.547 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -646.711229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.711229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.064769 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -182.001 Base-Backbone interact. energy: -0.106 local terms energy: -196.738893 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -57.987 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: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -611.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.278044 (E_RNA) where: Base-Base interactions energy: -424.606 where: short stacking energy: -174.319 Base-Backbone interact. energy: -0.019 local terms energy: -187.652799 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -53.828 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: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -555.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.729876 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.484 local terms energy: -171.541772 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -576.701464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.701464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083557 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -161.949 Base-Backbone interact. energy: -0.461 local terms energy: -170.035012 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -38.928 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -45.110 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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -587.219623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.550761 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -173.303 Base-Backbone interact. energy: 0.476 local terms energy: -158.449094 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -49.832 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: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -705.313735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.313735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.555963 (E_RNA) where: Base-Base interactions energy: -492.687 where: short stacking energy: -213.681 Base-Backbone interact. energy: -0.012 local terms energy: -212.856370 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -40.255 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -68.158 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -694.574119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.574119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.932531 (E_RNA) where: Base-Base interactions energy: -488.159 where: short stacking energy: -209.526 Base-Backbone interact. energy: -1.602 local terms energy: -205.171732 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -63.555 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -665.838912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.838912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.394726 (E_RNA) where: Base-Base interactions energy: -469.917 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.128 local terms energy: -196.349507 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -60.075 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: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -672.838243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.838243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.546891 (E_RNA) where: Base-Base interactions energy: -461.967 where: short stacking energy: -205.166 Base-Backbone interact. energy: -0.084 local terms energy: -211.496217 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -60.590 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: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -662.477438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.477438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.787114 (E_RNA) where: Base-Base interactions energy: -461.550 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.033 local terms energy: -201.204390 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -64.816 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -646.720220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.720220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.591274 (E_RNA) where: Base-Base interactions energy: -459.368 where: short stacking energy: -174.561 Base-Backbone interact. energy: -0.185 local terms energy: -188.037778 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -59.018 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: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -631.808437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.808437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.346993 (E_RNA) where: Base-Base interactions energy: -448.227 where: short stacking energy: -186.187 Base-Backbone interact. energy: -0.306 local terms energy: -183.814550 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -57.095 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: 366 Temperature: 1.250000 Total energy: -568.581673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.581673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826384 (E_RNA) where: Base-Base interactions energy: -397.987 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.083 local terms energy: -170.756060 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -582.513606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.513606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.083994 (E_RNA) where: Base-Base interactions energy: -407.020 where: short stacking energy: -169.412 Base-Backbone interact. energy: -0.137 local terms energy: -175.927045 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.221 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: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -591.678357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.678357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.224635 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.309 local terms energy: -171.519267 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -707.171387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.171387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.648265 (E_RNA) where: Base-Base interactions energy: -483.833 where: short stacking energy: -215.254 Base-Backbone interact. energy: -0.252 local terms energy: -223.562738 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -67.055 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -719.721661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.721661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.851770 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -208.597 Base-Backbone interact. energy: -0.091 local terms energy: -215.294309 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -678.960291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.960291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.239774 (E_RNA) where: Base-Base interactions energy: -467.076 where: short stacking energy: -192.416 Base-Backbone interact. energy: -0.018 local terms energy: -212.145529 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -60.202 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -666.030231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.030231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.994455 (E_RNA) where: Base-Base interactions energy: -463.134 where: short stacking energy: -193.475 Base-Backbone interact. energy: 0.475 local terms energy: -204.335090 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -60.231 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -655.048366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.048366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.882484 (E_RNA) where: Base-Base interactions energy: -457.876 where: short stacking energy: -194.510 Base-Backbone interact. energy: -0.108 local terms energy: -197.898968 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -62.897 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -651.401891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.401891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.818921 (E_RNA) where: Base-Base interactions energy: -465.853 where: short stacking energy: -190.051 Base-Backbone interact. energy: -0.079 local terms energy: -186.887268 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -57.577 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: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -629.206793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.206793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.614406 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -188.530 Base-Backbone interact. energy: -0.531 local terms energy: -189.753550 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -605.709716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805724 (E_RNA) where: Base-Base interactions energy: -431.729 where: short stacking energy: -176.153 Base-Backbone interact. energy: -0.395 local terms energy: -174.681959 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -553.381701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.381701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.100367 (E_RNA) where: Base-Base interactions energy: -386.550 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.430 local terms energy: -167.120788 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -584.964654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.075574 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.656 local terms energy: -190.995555 where: bonds (distance) C4'-P energy: -35.152 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -54.864 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -705.276568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.276568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.502875 (E_RNA) where: Base-Base interactions energy: -492.703 where: short stacking energy: -197.415 Base-Backbone interact. energy: -0.775 local terms energy: -212.025296 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -695.875180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.875180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.332386 (E_RNA) where: Base-Base interactions energy: -487.909 where: short stacking energy: -205.586 Base-Backbone interact. energy: -0.005 local terms energy: -208.418557 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -64.414 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -702.708848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.708848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.988261 (E_RNA) where: Base-Base interactions energy: -498.403 where: short stacking energy: -206.573 Base-Backbone interact. energy: -0.057 local terms energy: -204.528623 where: bonds (distance) C4'-P energy: -31.858 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -64.076 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: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -671.345988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.345988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.847837 (E_RNA) where: Base-Base interactions energy: -459.190 where: short stacking energy: -195.986 Base-Backbone interact. energy: -0.020 local terms energy: -212.637627 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -66.183 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -660.531104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.531104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.610362 (E_RNA) where: Base-Base interactions energy: -451.554 where: short stacking energy: -198.436 Base-Backbone interact. energy: -0.044 local terms energy: -210.011955 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -66.643 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -625.852221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.852221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.387130 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -179.081 Base-Backbone interact. energy: 0.979 local terms energy: -197.835841 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -57.895 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: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -639.639000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.639000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.756046 (E_RNA) where: Base-Base interactions energy: -462.615 where: short stacking energy: -181.319 Base-Backbone interact. energy: -0.089 local terms energy: -179.052073 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -55.380 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: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -597.123233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577619 (E_RNA) where: Base-Base interactions energy: -426.336 where: short stacking energy: -169.321 Base-Backbone interact. energy: -0.841 local terms energy: -170.400346 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -50.404 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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -563.283147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.283147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639855 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -160.629 Base-Backbone interact. energy: 2.076 local terms energy: -153.517681 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -39.827 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: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -538.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.054693 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -158.599 Base-Backbone interact. energy: -0.307 local terms energy: -152.737742 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -47.949 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -709.787641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.787641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.257905 (E_RNA) where: Base-Base interactions energy: -500.140 where: short stacking energy: -218.064 Base-Backbone interact. energy: 0.682 local terms energy: -210.800191 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -66.761 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -689.602704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.602704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.338533 (E_RNA) where: Base-Base interactions energy: -484.474 where: short stacking energy: -204.798 Base-Backbone interact. energy: 0.374 local terms energy: -206.237804 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -40.545 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -63.226 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: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -677.315685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.315685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.558172 (E_RNA) where: Base-Base interactions energy: -469.935 where: short stacking energy: -196.508 Base-Backbone interact. energy: -0.015 local terms energy: -207.608495 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -30.546 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -652.811820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.811820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.725654 (E_RNA) where: Base-Base interactions energy: -463.232 where: short stacking energy: -186.918 Base-Backbone interact. energy: -0.070 local terms energy: -190.423941 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -60.638 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -654.647347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.647347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.843582 (E_RNA) where: Base-Base interactions energy: -457.952 where: short stacking energy: -186.480 Base-Backbone interact. energy: -0.008 local terms energy: -196.883263 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -61.162 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -643.198481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.198481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.669890 (E_RNA) where: Base-Base interactions energy: -446.085 where: short stacking energy: -190.787 Base-Backbone interact. energy: -0.053 local terms energy: -197.531709 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -61.502 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -629.699532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.699532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.061605 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -179.536 Base-Backbone interact. energy: 0.835 local terms energy: -174.059936 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -57.222 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: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -598.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.720305 (E_RNA) where: Base-Base interactions energy: -419.712 where: short stacking energy: -181.583 Base-Backbone interact. energy: -0.003 local terms energy: -180.004688 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -38.036 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -57.319 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -594.332075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.070871 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -172.125 Base-Backbone interact. energy: -0.085 local terms energy: -170.257845 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -54.582 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -519.998410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.998410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286837 (E_RNA) where: Base-Base interactions energy: -358.447 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.684 local terms energy: -161.155492 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -39.605 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -32.161 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: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -691.483775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.483775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.884965 (E_RNA) where: Base-Base interactions energy: -493.908 where: short stacking energy: -198.367 Base-Backbone interact. energy: -0.124 local terms energy: -197.852260 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -56.511 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: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -707.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.752920 (E_RNA) where: Base-Base interactions energy: -498.399 where: short stacking energy: -209.934 Base-Backbone interact. energy: 1.940 local terms energy: -211.293464 where: bonds (distance) C4'-P energy: -36.271 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -67.728 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: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -673.206157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.206157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.854591 (E_RNA) where: Base-Base interactions energy: -478.983 where: short stacking energy: -199.495 Base-Backbone interact. energy: -0.023 local terms energy: -194.848373 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -58.173 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -669.160786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.160786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.604858 (E_RNA) where: Base-Base interactions energy: -472.933 where: short stacking energy: -200.526 Base-Backbone interact. energy: -1.215 local terms energy: -195.456889 where: bonds (distance) C4'-P energy: -32.183 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -61.963 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: 370 Temperature: 1.100000 Total energy: -666.617755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.617755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.255750 (E_RNA) where: Base-Base interactions energy: -473.939 where: short stacking energy: -192.919 Base-Backbone interact. energy: 0.575 local terms energy: -193.890950 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -57.292 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: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -641.630855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.630855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.089366 (E_RNA) where: Base-Base interactions energy: -458.168 where: short stacking energy: -184.854 Base-Backbone interact. energy: 0.211 local terms energy: -184.132779 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -61.877 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: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -634.825242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.825242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.075555 (E_RNA) where: Base-Base interactions energy: -449.477 where: short stacking energy: -198.096 Base-Backbone interact. energy: -0.224 local terms energy: -186.374524 where: bonds (distance) C4'-P energy: -37.060 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -614.661223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.661223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101417 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -173.732 Base-Backbone interact. energy: -0.621 local terms energy: -191.610596 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -598.363322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.363322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.903985 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.182 local terms energy: -173.438074 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -34.947 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -512.592609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.592609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.289521 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.324 local terms energy: -163.401055 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -695.661446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.661446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.981944 (E_RNA) where: Base-Base interactions energy: -487.262 where: short stacking energy: -213.334 Base-Backbone interact. energy: -0.016 local terms energy: -208.703531 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -695.640067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.640067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.831446 (E_RNA) where: Base-Base interactions energy: -475.777 where: short stacking energy: -204.181 Base-Backbone interact. energy: -0.513 local terms energy: -219.541369 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -64.833 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -682.291515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.291515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.490233 (E_RNA) where: Base-Base interactions energy: -479.627 where: short stacking energy: -201.835 Base-Backbone interact. energy: 1.246 local terms energy: -204.109462 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -682.797978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.797978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.537982 (E_RNA) where: Base-Base interactions energy: -478.044 where: short stacking energy: -191.345 Base-Backbone interact. energy: -0.351 local terms energy: -205.143353 where: bonds (distance) C4'-P energy: -34.748 bonds (distance) P-C4' energy: -35.248 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -57.491 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: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -665.922528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.922528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.255166 (E_RNA) where: Base-Base interactions energy: -457.284 where: short stacking energy: -185.952 Base-Backbone interact. energy: -0.773 local terms energy: -208.197893 where: bonds (distance) C4'-P energy: -36.090 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -44.322 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -65.748 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -632.893991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.893991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.971171 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -181.286 Base-Backbone interact. energy: -0.257 local terms energy: -188.031231 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -59.355 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -637.058498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.058498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.377238 (E_RNA) where: Base-Base interactions energy: -460.898 where: short stacking energy: -191.895 Base-Backbone interact. energy: -0.727 local terms energy: -175.752645 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -64.292 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -613.166558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.166558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.296385 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.399 local terms energy: -178.347994 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -589.152338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.152338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613825 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -175.297 Base-Backbone interact. energy: -0.042 local terms energy: -165.747924 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.465 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -530.348981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.348981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.444389 (E_RNA) where: Base-Base interactions energy: -383.142 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.454 local terms energy: -146.847792 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.045 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -704.052554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.052554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.226564 (E_RNA) where: Base-Base interactions energy: -492.435 where: short stacking energy: -205.770 Base-Backbone interact. energy: -0.175 local terms energy: -211.615672 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -63.327 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -690.211378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.211378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.320027 (E_RNA) where: Base-Base interactions energy: -490.324 where: short stacking energy: -201.201 Base-Backbone interact. energy: -0.034 local terms energy: -199.961613 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -67.901 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -680.746172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.746172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.243766 (E_RNA) where: Base-Base interactions energy: -483.773 where: short stacking energy: -189.610 Base-Backbone interact. energy: 0.145 local terms energy: -197.616405 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -38.067 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -56.826 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -678.045685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.045685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.784746 (E_RNA) where: Base-Base interactions energy: -472.655 where: short stacking energy: -193.797 Base-Backbone interact. energy: -0.246 local terms energy: -205.884168 where: bonds (distance) C4'-P energy: -35.264 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -66.076 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: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -650.453280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.453280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.074566 (E_RNA) where: Base-Base interactions energy: -463.629 where: short stacking energy: -192.807 Base-Backbone interact. energy: -0.036 local terms energy: -189.410160 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -658.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.525297 (E_RNA) where: Base-Base interactions energy: -469.654 where: short stacking energy: -184.560 Base-Backbone interact. energy: 0.354 local terms energy: -189.225443 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -59.889 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -651.616539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.616539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.709703 (E_RNA) where: Base-Base interactions energy: -467.649 where: short stacking energy: -196.515 Base-Backbone interact. energy: -0.857 local terms energy: -184.203771 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -62.218 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -606.076877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.076877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.876302 (E_RNA) where: Base-Base interactions energy: -421.285 where: short stacking energy: -162.032 Base-Backbone interact. energy: 0.103 local terms energy: -185.693568 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -548.878960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.878960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.796069 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.247 local terms energy: -144.632007 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -40.752 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: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -563.643588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147479 (E_RNA) where: Base-Base interactions energy: -401.391 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.931 local terms energy: -161.825725 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -705.446188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.446188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.613421 (E_RNA) where: Base-Base interactions energy: -490.816 where: short stacking energy: -205.332 Base-Backbone interact. energy: -0.123 local terms energy: -214.674423 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -37.805 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -65.973 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -687.159087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.159087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.355617 (E_RNA) where: Base-Base interactions energy: -485.476 where: short stacking energy: -209.336 Base-Backbone interact. energy: -1.801 local terms energy: -200.078359 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -60.514 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: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -687.884056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.884056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.287757 (E_RNA) where: Base-Base interactions energy: -476.365 where: short stacking energy: -191.531 Base-Backbone interact. energy: -0.205 local terms energy: -211.717810 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -39.125 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -60.731 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -669.266663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.266663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.765921 (E_RNA) where: Base-Base interactions energy: -463.908 where: short stacking energy: -182.080 Base-Backbone interact. energy: -0.238 local terms energy: -206.620493 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -38.888 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -59.508 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -665.310803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.310803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.071340 (E_RNA) where: Base-Base interactions energy: -456.403 where: short stacking energy: -182.228 Base-Backbone interact. energy: -0.398 local terms energy: -209.270953 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -55.778 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -658.206850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.206850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.516202 (E_RNA) where: Base-Base interactions energy: -465.860 where: short stacking energy: -196.928 Base-Backbone interact. energy: 4.083 local terms energy: -197.739941 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -55.256 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -637.253492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.253492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.589916 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -188.478 Base-Backbone interact. energy: -0.070 local terms energy: -198.519390 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -58.733 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -606.393952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.358862 (E_RNA) where: Base-Base interactions energy: -420.887 where: short stacking energy: -172.898 Base-Backbone interact. energy: -0.403 local terms energy: -186.068249 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -39.567 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -544.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.810785 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -148.663 Base-Backbone interact. energy: 0.142 local terms energy: -166.204190 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -565.424242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.424242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.810719 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -153.093 Base-Backbone interact. energy: -0.372 local terms energy: -182.371954 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -48.958 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: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -707.214645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.214645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.578227 (E_RNA) where: Base-Base interactions energy: -491.802 where: short stacking energy: -207.669 Base-Backbone interact. energy: -0.038 local terms energy: -215.738118 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -701.014579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.014579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.849417 (E_RNA) where: Base-Base interactions energy: -479.413 where: short stacking energy: -202.456 Base-Backbone interact. energy: -0.360 local terms energy: -222.076462 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -43.231 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -694.575681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.071188 (E_RNA) where: Base-Base interactions energy: -492.148 where: short stacking energy: -202.711 Base-Backbone interact. energy: 0.616 local terms energy: -203.538980 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -663.947897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.947897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.279694 (E_RNA) where: Base-Base interactions energy: -453.835 where: short stacking energy: -192.616 Base-Backbone interact. energy: -0.055 local terms energy: -210.389806 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -62.362 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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -658.618173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.618173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.054156 (E_RNA) where: Base-Base interactions energy: -470.858 where: short stacking energy: -183.184 Base-Backbone interact. energy: -0.347 local terms energy: -187.848994 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -58.883 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -637.669908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.669908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.379565 (E_RNA) where: Base-Base interactions energy: -456.843 where: short stacking energy: -172.756 Base-Backbone interact. energy: -0.067 local terms energy: -181.469578 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -34.175 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -54.951 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: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -611.556857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.176903 (E_RNA) where: Base-Base interactions energy: -438.936 where: short stacking energy: -169.663 Base-Backbone interact. energy: -1.083 local terms energy: -172.157716 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -49.864 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -631.568841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.568841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.132568 (E_RNA) where: Base-Base interactions energy: -454.149 where: short stacking energy: -187.154 Base-Backbone interact. energy: -0.281 local terms energy: -177.701995 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -56.860 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -576.919931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.973354 (E_RNA) where: Base-Base interactions energy: -409.706 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.554 local terms energy: -167.712690 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -556.345706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.345706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663101 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.145 local terms energy: -163.640629 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -709.407499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.407499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.769026 (E_RNA) where: Base-Base interactions energy: -501.144 where: short stacking energy: -215.628 Base-Backbone interact. energy: -0.026 local terms energy: -208.599322 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -67.536 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: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -696.010940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.010940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.637270 (E_RNA) where: Base-Base interactions energy: -492.759 where: short stacking energy: -198.793 Base-Backbone interact. energy: -0.099 local terms energy: -203.779183 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -61.026 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -682.453251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.453251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.024996 (E_RNA) where: Base-Base interactions energy: -483.045 where: short stacking energy: -198.159 Base-Backbone interact. energy: -0.523 local terms energy: -199.456678 where: bonds (distance) C4'-P energy: -35.924 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -62.070 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -665.360068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.360068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.312974 (E_RNA) where: Base-Base interactions energy: -478.811 where: short stacking energy: -196.734 Base-Backbone interact. energy: -1.739 local terms energy: -185.762536 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -61.394 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: 5, replica: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -663.472550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.472550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.860768 (E_RNA) where: Base-Base interactions energy: -463.993 where: short stacking energy: -197.244 Base-Backbone interact. energy: 1.594 local terms energy: -201.461820 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -39.190 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -63.671 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -663.145452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.145452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.538314 (E_RNA) where: Base-Base interactions energy: -474.680 where: short stacking energy: -201.237 Base-Backbone interact. energy: -0.008 local terms energy: -188.849876 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -61.876 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -617.731361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.731361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.745031 (E_RNA) where: Base-Base interactions energy: -430.777 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.557 local terms energy: -188.411523 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -605.191622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.191622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.708553 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -177.131 Base-Backbone interact. energy: -0.219 local terms energy: -173.623196 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -41.357 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -47.915 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: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -614.048548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.048548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868898 (E_RNA) where: Base-Base interactions energy: -445.032 where: short stacking energy: -181.891 Base-Backbone interact. energy: 0.956 local terms energy: -170.792954 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -51.351 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: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -534.282427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.282427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580820 (E_RNA) where: Base-Base interactions energy: -381.304 where: short stacking energy: -155.883 Base-Backbone interact. energy: 0.426 local terms energy: -153.702415 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -704.510612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.510612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.851577 (E_RNA) where: Base-Base interactions energy: -485.626 where: short stacking energy: -206.084 Base-Backbone interact. energy: -0.319 local terms energy: -218.907015 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -61.934 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -708.563246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.563246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.747846 (E_RNA) where: Base-Base interactions energy: -496.927 where: short stacking energy: -210.897 Base-Backbone interact. energy: -0.011 local terms energy: -211.809053 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -67.534 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: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -672.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.462854 (E_RNA) where: Base-Base interactions energy: -471.194 where: short stacking energy: -206.203 Base-Backbone interact. energy: -0.106 local terms energy: -202.163761 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -687.604498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.604498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.786290 (E_RNA) where: Base-Base interactions energy: -482.931 where: short stacking energy: -201.572 Base-Backbone interact. energy: -0.074 local terms energy: -204.780907 where: bonds (distance) C4'-P energy: -32.291 bonds (distance) P-C4' energy: -35.035 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -29.605 tors. eta vs tors. theta energy: -66.609 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -644.869515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.869515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.436913 (E_RNA) where: Base-Base interactions energy: -451.633 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.188 local terms energy: -193.616384 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -60.917 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: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -659.673710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.673710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.827234 (E_RNA) where: Base-Base interactions energy: -466.587 where: short stacking energy: -196.068 Base-Backbone interact. energy: -0.163 local terms energy: -193.077366 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -62.495 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: 376 Temperature: 1.200000 Total energy: -614.917188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.917188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.540864 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -178.323 Base-Backbone interact. energy: -0.128 local terms energy: -174.501491 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -58.225 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: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -630.558306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.558306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.698469 (E_RNA) where: Base-Base interactions energy: -444.294 where: short stacking energy: -182.825 Base-Backbone interact. energy: -0.529 local terms energy: -185.875954 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -41.711 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -61.034 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: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -603.422542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.422542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883970 (E_RNA) where: Base-Base interactions energy: -429.154 where: short stacking energy: -172.653 Base-Backbone interact. energy: -0.125 local terms energy: -174.605065 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -38.225 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -59.623 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: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -558.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.576794 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.974 local terms energy: -154.566840 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -47.684 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -700.299887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.299887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.958834 (E_RNA) where: Base-Base interactions energy: -491.106 where: short stacking energy: -204.637 Base-Backbone interact. energy: -0.553 local terms energy: -209.299869 where: bonds (distance) C4'-P energy: -36.159 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -58.579 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -699.102664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.102664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.753101 (E_RNA) where: Base-Base interactions energy: -491.003 where: short stacking energy: -198.373 Base-Backbone interact. energy: 0.182 local terms energy: -208.932214 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -61.726 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -692.571894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.571894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.360634 (E_RNA) where: Base-Base interactions energy: -488.181 where: short stacking energy: -196.762 Base-Backbone interact. energy: 0.551 local terms energy: -205.730642 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -59.351 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: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -676.223274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.223274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.623900 (E_RNA) where: Base-Base interactions energy: -466.682 where: short stacking energy: -183.927 Base-Backbone interact. energy: -0.319 local terms energy: -209.623211 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -64.632 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: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -650.801455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.801455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.596243 (E_RNA) where: Base-Base interactions energy: -460.831 where: short stacking energy: -171.728 Base-Backbone interact. energy: -0.346 local terms energy: -190.419183 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -52.842 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -637.325198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.325198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.575916 (E_RNA) where: Base-Base interactions energy: -461.190 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.279 local terms energy: -176.106559 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -633.227249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.227249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.351121 (E_RNA) where: Base-Base interactions energy: -462.871 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.054 local terms energy: -170.426784 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -57.009 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -613.629046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.629046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.916510 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -175.140 Base-Backbone interact. energy: -0.330 local terms energy: -173.150032 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -53.925 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: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -575.210088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.210088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320987 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -155.155 Base-Backbone interact. energy: 1.402 local terms energy: -172.323559 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.634 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -557.223740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.223740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.304994 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -153.599 Base-Backbone interact. energy: 0.141 local terms energy: -163.006216 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -44.583 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -707.472880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.472880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.047263 (E_RNA) where: Base-Base interactions energy: -500.602 where: short stacking energy: -221.103 Base-Backbone interact. energy: -1.043 local terms energy: -206.402617 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -36.311 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -64.818 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -691.891737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.891737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.225523 (E_RNA) where: Base-Base interactions energy: -491.323 where: short stacking energy: -202.483 Base-Backbone interact. energy: -0.050 local terms energy: -200.853093 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -64.972 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -679.709898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.709898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.267215 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -204.179 Base-Backbone interact. energy: -0.019 local terms energy: -202.835729 where: bonds (distance) C4'-P energy: -33.516 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -65.718 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: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -676.543706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.543706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.804535 (E_RNA) where: Base-Base interactions energy: -470.355 where: short stacking energy: -202.935 Base-Backbone interact. energy: -0.369 local terms energy: -206.080531 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -61.197 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -637.214458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.214458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.572008 (E_RNA) where: Base-Base interactions energy: -449.209 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.526 local terms energy: -187.837482 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -625.028662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.028662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.530030 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -179.265 Base-Backbone interact. energy: -0.075 local terms energy: -178.095459 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -58.558 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -655.311272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.311272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.716595 (E_RNA) where: Base-Base interactions energy: -462.222 where: short stacking energy: -192.420 Base-Backbone interact. energy: -0.477 local terms energy: -193.018416 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -63.482 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: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -610.655476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.655476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.382426 (E_RNA) where: Base-Base interactions energy: -434.222 where: short stacking energy: -172.372 Base-Backbone interact. energy: -0.441 local terms energy: -176.718989 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -57.650 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -607.187331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.187331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614171 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -178.419 Base-Backbone interact. energy: -0.059 local terms energy: -169.783338 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -55.071 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -547.694277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.694277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.164840 (E_RNA) where: Base-Base interactions energy: -387.266 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.210 local terms energy: -160.688840 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -40.514 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: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -708.336522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.336522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.616371 (E_RNA) where: Base-Base interactions energy: -502.416 where: short stacking energy: -214.909 Base-Backbone interact. energy: -1.106 local terms energy: -205.095008 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -44.936 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -64.923 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -693.329636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.329636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.921158 (E_RNA) where: Base-Base interactions energy: -477.304 where: short stacking energy: -209.721 Base-Backbone interact. energy: -0.002 local terms energy: -216.615552 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -36.261 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -63.286 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: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -686.364965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.364965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.963822 (E_RNA) where: Base-Base interactions energy: -474.444 where: short stacking energy: -201.453 Base-Backbone interact. energy: -0.016 local terms energy: -212.503921 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -37.184 flat angles C4'-P-C4' energy: -44.199 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -59.949 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -672.582142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.582142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.462263 (E_RNA) where: Base-Base interactions energy: -469.077 where: short stacking energy: -190.682 Base-Backbone interact. energy: -0.312 local terms energy: -205.073945 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -61.577 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -634.177514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.177514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.464712 (E_RNA) where: Base-Base interactions energy: -448.089 where: short stacking energy: -173.461 Base-Backbone interact. energy: -1.364 local terms energy: -185.012082 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -629.936299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.936299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.543744 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -181.047 Base-Backbone interact. energy: -2.239 local terms energy: -183.124027 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -38.059 flat angles C4'-P-C4' energy: -39.906 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -618.472471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.472471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.883228 (E_RNA) where: Base-Base interactions energy: -437.555 where: short stacking energy: -185.999 Base-Backbone interact. energy: -0.054 local terms energy: -181.273543 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -593.128799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.805851 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.030 local terms energy: -164.692275 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -54.976 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -584.532510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914977 (E_RNA) where: Base-Base interactions energy: -418.405 where: short stacking energy: -173.688 Base-Backbone interact. energy: -0.330 local terms energy: -166.180195 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -47.927 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: 379 Temperature: 1.350000 Total energy: -537.496123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.496123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.766749 (E_RNA) where: Base-Base interactions energy: -380.192 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.587 local terms energy: -156.987654 where: bonds (distance) C4'-P energy: -35.833 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -715.464160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.464160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.550900 (E_RNA) where: Base-Base interactions energy: -502.250 where: short stacking energy: -215.309 Base-Backbone interact. energy: -1.673 local terms energy: -211.627718 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -36.561 flat angles C4'-P-C4' energy: -38.318 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -70.231 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -698.547641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.547641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.107322 (E_RNA) where: Base-Base interactions energy: -488.793 where: short stacking energy: -206.917 Base-Backbone interact. energy: -0.113 local terms energy: -210.200887 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -67.851 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: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -680.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.213687 (E_RNA) where: Base-Base interactions energy: -483.068 where: short stacking energy: -192.512 Base-Backbone interact. energy: 2.434 local terms energy: -200.580387 where: bonds (distance) C4'-P energy: -39.620 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -56.552 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -669.264479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.264479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.960071 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -185.693 Base-Backbone interact. energy: -0.170 local terms energy: -177.838089 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -62.675 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: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -657.161682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.161682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.421729 (E_RNA) where: Base-Base interactions energy: -456.424 where: short stacking energy: -187.610 Base-Backbone interact. energy: 2.519 local terms energy: -203.516461 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -64.322 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: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -637.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.251700 (E_RNA) where: Base-Base interactions energy: -457.649 where: short stacking energy: -182.704 Base-Backbone interact. energy: 0.166 local terms energy: -180.768805 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -33.354 tors. eta vs tors. theta energy: -49.457 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -626.482600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.482600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.206936 (E_RNA) where: Base-Base interactions energy: -454.726 where: short stacking energy: -190.126 Base-Backbone interact. energy: -0.026 local terms energy: -172.454456 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -593.398559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.398559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349271 (E_RNA) where: Base-Base interactions energy: -422.406 where: short stacking energy: -167.568 Base-Backbone interact. energy: -0.156 local terms energy: -171.786929 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -586.361931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037582 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -176.385 Base-Backbone interact. energy: 2.735 local terms energy: -163.320877 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.612 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: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -581.167506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.167506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.630291 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -172.847 Base-Backbone interact. energy: -1.091 local terms energy: -159.788399 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -712.134230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.134230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.198651 (E_RNA) where: Base-Base interactions energy: -494.952 where: short stacking energy: -221.087 Base-Backbone interact. energy: -2.064 local terms energy: -215.182363 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -68.289 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -704.967582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.967582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.768317 (E_RNA) where: Base-Base interactions energy: -495.443 where: short stacking energy: -212.147 Base-Backbone interact. energy: -0.473 local terms energy: -209.852715 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -68.241 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -672.134171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.134171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.094280 (E_RNA) where: Base-Base interactions energy: -489.177 where: short stacking energy: -194.863 Base-Backbone interact. energy: -0.676 local terms energy: -183.241586 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -56.391 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: 4, replica: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -676.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.810822 (E_RNA) where: Base-Base interactions energy: -474.851 where: short stacking energy: -191.106 Base-Backbone interact. energy: -0.102 local terms energy: -201.858040 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -652.691946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.691946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.687440 (E_RNA) where: Base-Base interactions energy: -462.908 where: short stacking energy: -182.612 Base-Backbone interact. energy: -0.604 local terms energy: -190.174692 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -38.004 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -640.034447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.034447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.259833 (E_RNA) where: Base-Base interactions energy: -445.408 where: short stacking energy: -190.152 Base-Backbone interact. energy: -0.236 local terms energy: -194.615565 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -63.374 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -638.984020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.984020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.342247 (E_RNA) where: Base-Base interactions energy: -439.096 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.159 local terms energy: -200.087910 where: bonds (distance) C4'-P energy: -32.783 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -54.109 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: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -587.549527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.341517 (E_RNA) where: Base-Base interactions energy: -422.718 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.389 local terms energy: -165.234103 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -53.596 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: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -570.067460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.067460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397689 (E_RNA) where: Base-Base interactions energy: -411.115 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.734 local terms energy: -159.549390 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -583.894218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.894218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194278 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -178.564 Base-Backbone interact. energy: -0.048 local terms energy: -158.534330 where: bonds (distance) C4'-P energy: -32.262 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -52.046 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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -706.348368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.348368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.103162 (E_RNA) where: Base-Base interactions energy: -497.902 where: short stacking energy: -222.630 Base-Backbone interact. energy: -0.003 local terms energy: -209.198610 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -69.215 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -687.851242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.851242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.167977 (E_RNA) where: Base-Base interactions energy: -476.482 where: short stacking energy: -199.318 Base-Backbone interact. energy: -0.134 local terms energy: -211.552598 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -36.187 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -698.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.854849 (E_RNA) where: Base-Base interactions energy: -484.620 where: short stacking energy: -202.744 Base-Backbone interact. energy: -0.062 local terms energy: -214.173029 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -660.602004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.526249 (E_RNA) where: Base-Base interactions energy: -464.000 where: short stacking energy: -181.839 Base-Backbone interact. energy: -0.142 local terms energy: -197.384044 where: bonds (distance) C4'-P energy: -33.998 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -58.889 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -661.818485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.818485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.822633 (E_RNA) where: Base-Base interactions energy: -465.994 where: short stacking energy: -198.283 Base-Backbone interact. energy: -0.005 local terms energy: -196.823329 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -644.197209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.197209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.297479 (E_RNA) where: Base-Base interactions energy: -458.402 where: short stacking energy: -184.484 Base-Backbone interact. energy: -0.287 local terms energy: -185.607594 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -56.581 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: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -639.050628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.050628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.347349 (E_RNA) where: Base-Base interactions energy: -453.317 where: short stacking energy: -179.452 Base-Backbone interact. energy: -0.217 local terms energy: -185.813247 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -62.295 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -593.339902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.339902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007595 (E_RNA) where: Base-Base interactions energy: -434.121 where: short stacking energy: -181.745 Base-Backbone interact. energy: -0.166 local terms energy: -159.721432 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -49.174 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -610.433647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.433647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.992438 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -180.477 Base-Backbone interact. energy: -0.171 local terms energy: -176.608001 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -57.652 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -586.158892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.158892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.786042 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.367 local terms energy: -163.980854 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -42.154 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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -714.704769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.704769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.824754 (E_RNA) where: Base-Base interactions energy: -493.851 where: short stacking energy: -206.340 Base-Backbone interact. energy: -1.086 local terms energy: -219.887826 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -67.424 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -698.950562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.950562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.283003 (E_RNA) where: Base-Base interactions energy: -490.829 where: short stacking energy: -209.833 Base-Backbone interact. energy: -0.021 local terms energy: -208.433480 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -64.018 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -676.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.007429 (E_RNA) where: Base-Base interactions energy: -478.374 where: short stacking energy: -190.364 Base-Backbone interact. energy: -0.971 local terms energy: -197.661949 where: bonds (distance) C4'-P energy: -35.914 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -61.023 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -679.389393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.389393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.818715 (E_RNA) where: Base-Base interactions energy: -485.969 where: short stacking energy: -200.149 Base-Backbone interact. energy: -0.814 local terms energy: -193.036010 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -666.201366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.201366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.275310 (E_RNA) where: Base-Base interactions energy: -476.038 where: short stacking energy: -208.466 Base-Backbone interact. energy: -0.170 local terms energy: -191.067243 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -66.539 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -628.264131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.264131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.833486 (E_RNA) where: Base-Base interactions energy: -446.695 where: short stacking energy: -181.916 Base-Backbone interact. energy: -0.190 local terms energy: -181.948038 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -58.055 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: 383 Temperature: 1.200000 Total energy: -639.786962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.786962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.089164 (E_RNA) where: Base-Base interactions energy: -456.250 where: short stacking energy: -198.105 Base-Backbone interact. energy: 0.275 local terms energy: -185.115004 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -63.747 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -610.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.656984 (E_RNA) where: Base-Base interactions energy: -419.210 where: short stacking energy: -178.648 Base-Backbone interact. energy: -0.705 local terms energy: -191.741259 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -57.987 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -587.794418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.488186 (E_RNA) where: Base-Base interactions energy: -421.915 where: short stacking energy: -160.276 Base-Backbone interact. energy: 0.350 local terms energy: -166.922810 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -49.735 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: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -593.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901836 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -177.357 Base-Backbone interact. energy: -0.099 local terms energy: -168.326265 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -37.643 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -713.289266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.289266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.944787 (E_RNA) where: Base-Base interactions energy: -494.674 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.081 local terms energy: -219.189514 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -66.230 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -703.081038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.081038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.651339 (E_RNA) where: Base-Base interactions energy: -495.655 where: short stacking energy: -198.622 Base-Backbone interact. energy: -0.116 local terms energy: -207.880760 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -60.081 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -686.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.359084 (E_RNA) where: Base-Base interactions energy: -489.880 where: short stacking energy: -191.741 Base-Backbone interact. energy: 0.813 local terms energy: -198.292205 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -60.271 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -664.786645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.786645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.000578 (E_RNA) where: Base-Base interactions energy: -474.249 where: short stacking energy: -198.654 Base-Backbone interact. energy: -0.113 local terms energy: -190.638221 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -60.183 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -687.380238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.380238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.058151 (E_RNA) where: Base-Base interactions energy: -483.608 where: short stacking energy: -207.811 Base-Backbone interact. energy: -0.222 local terms energy: -204.228080 where: bonds (distance) C4'-P energy: -33.721 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -39.510 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -63.360 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -617.449615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.449615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.757531 (E_RNA) where: Base-Base interactions energy: -439.714 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.723 local terms energy: -177.320493 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -638.244620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.244620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.835218 (E_RNA) where: Base-Base interactions energy: -451.278 where: short stacking energy: -180.896 Base-Backbone interact. energy: 0.526 local terms energy: -188.083287 where: bonds (distance) C4'-P energy: -32.289 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -58.597 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -616.239176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.239176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.665771 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -178.862 Base-Backbone interact. energy: -0.243 local terms energy: -178.123507 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -600.763691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608383 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.340 local terms energy: -191.735797 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -40.895 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -50.790 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: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -543.803869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.803869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138467 (E_RNA) where: Base-Base interactions energy: -385.095 where: short stacking energy: -146.255 Base-Backbone interact. energy: 0.320 local terms energy: -160.363907 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -702.505178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.505178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.873238 (E_RNA) where: Base-Base interactions energy: -493.303 where: short stacking energy: -197.500 Base-Backbone interact. energy: 0.177 local terms energy: -209.747369 where: bonds (distance) C4'-P energy: -35.589 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -697.407921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.407921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.565792 (E_RNA) where: Base-Base interactions energy: -495.322 where: short stacking energy: -214.701 Base-Backbone interact. energy: -0.003 local terms energy: -202.241597 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -59.810 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: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -680.146939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.146939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.597410 (E_RNA) where: Base-Base interactions energy: -494.852 where: short stacking energy: -205.469 Base-Backbone interact. energy: 2.337 local terms energy: -188.082501 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -658.939181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.939181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.293184 (E_RNA) where: Base-Base interactions energy: -464.334 where: short stacking energy: -182.935 Base-Backbone interact. energy: -0.250 local terms energy: -194.708452 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -29.665 tors. eta vs tors. theta energy: -56.185 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: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -677.304288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.304288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.796100 (E_RNA) where: Base-Base interactions energy: -478.513 where: short stacking energy: -192.047 Base-Backbone interact. energy: -0.017 local terms energy: -199.265970 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -649.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.899837 (E_RNA) where: Base-Base interactions energy: -454.503 where: short stacking energy: -184.060 Base-Backbone interact. energy: -0.111 local terms energy: -195.286563 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -56.455 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: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -608.548654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.548654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.484140 (E_RNA) where: Base-Base interactions energy: -437.298 where: short stacking energy: -186.573 Base-Backbone interact. energy: -0.375 local terms energy: -171.810784 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -56.755 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: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -584.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.184646 (E_RNA) where: Base-Base interactions energy: -409.241 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.632 local terms energy: -174.312395 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -603.805649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.805649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.118757 (E_RNA) where: Base-Base interactions energy: -431.142 where: short stacking energy: -175.868 Base-Backbone interact. energy: -0.707 local terms energy: -172.270482 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -52.587 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: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -578.125779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.125779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.929798 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.017 local terms energy: -159.601780 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -53.649 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -704.117141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.117141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.303511 (E_RNA) where: Base-Base interactions energy: -498.706 where: short stacking energy: -213.413 Base-Backbone interact. energy: -0.030 local terms energy: -206.567264 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -64.146 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: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -700.994947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.994947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.659327 (E_RNA) where: Base-Base interactions energy: -490.122 where: short stacking energy: -206.989 Base-Backbone interact. energy: -0.573 local terms energy: -210.964240 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -38.046 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -59.367 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -664.927509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.927509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.156210 (E_RNA) where: Base-Base interactions energy: -475.539 where: short stacking energy: -202.979 Base-Backbone interact. energy: -0.247 local terms energy: -189.370372 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -38.573 flat angles C4'-P-C4' energy: -41.117 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -675.633047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.633047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.014650 (E_RNA) where: Base-Base interactions energy: -470.759 where: short stacking energy: -196.075 Base-Backbone interact. energy: -0.263 local terms energy: -204.992149 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -63.342 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: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -658.607583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.607583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.008481 (E_RNA) where: Base-Base interactions energy: -465.732 where: short stacking energy: -183.016 Base-Backbone interact. energy: -0.088 local terms energy: -193.188809 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -58.902 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: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -644.127548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.127548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.418150 (E_RNA) where: Base-Base interactions energy: -453.002 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.716 local terms energy: -190.700257 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -40.765 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -55.541 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -629.528034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.528034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.545621 (E_RNA) where: Base-Base interactions energy: -445.746 where: short stacking energy: -172.720 Base-Backbone interact. energy: -1.025 local terms energy: -183.774380 where: bonds (distance) C4'-P energy: -35.423 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -57.288 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: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -588.285496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.285496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571800 (E_RNA) where: Base-Base interactions energy: -424.094 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.880 local terms energy: -163.597702 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -610.266280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.266280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.662401 (E_RNA) where: Base-Base interactions energy: -439.070 where: short stacking energy: -182.694 Base-Backbone interact. energy: -1.034 local terms energy: -170.558314 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -55.051 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -587.919140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.919140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.535797 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -170.060 Base-Backbone interact. energy: 0.741 local terms energy: -156.301538 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.236 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -706.779218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.779218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.592838 (E_RNA) where: Base-Base interactions energy: -489.377 where: short stacking energy: -207.847 Base-Backbone interact. energy: -0.041 local terms energy: -218.174899 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -66.214 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -696.214310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.214310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.793282 (E_RNA) where: Base-Base interactions energy: -487.512 where: short stacking energy: -197.916 Base-Backbone interact. energy: -0.051 local terms energy: -209.229651 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -63.086 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: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -683.953888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.953888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.007173 (E_RNA) where: Base-Base interactions energy: -476.067 where: short stacking energy: -200.738 Base-Backbone interact. energy: -0.177 local terms energy: -207.763512 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -61.848 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -662.534588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.534588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.944563 (E_RNA) where: Base-Base interactions energy: -455.074 where: short stacking energy: -186.878 Base-Backbone interact. energy: -0.053 local terms energy: -207.817950 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -56.827 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: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -654.524849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.524849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.402713 (E_RNA) where: Base-Base interactions energy: -453.249 where: short stacking energy: -176.306 Base-Backbone interact. energy: -0.375 local terms energy: -201.778803 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -37.510 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -59.491 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -642.243025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.243025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.304448 (E_RNA) where: Base-Base interactions energy: -451.683 where: short stacking energy: -197.662 Base-Backbone interact. energy: -0.111 local terms energy: -190.510170 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -61.957 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -635.853716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.853716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.182840 (E_RNA) where: Base-Base interactions energy: -451.425 where: short stacking energy: -186.885 Base-Backbone interact. energy: -0.188 local terms energy: -184.569884 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -58.204 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -598.068867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.068867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.268451 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -158.876 Base-Backbone interact. energy: 1.109 local terms energy: -174.022385 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -570.826901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.826901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076071 (E_RNA) where: Base-Base interactions energy: -409.898 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.098 local terms energy: -161.080712 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -553.856260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.856260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637423 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.638 local terms energy: -157.895706 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -702.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.567949 (E_RNA) where: Base-Base interactions energy: -487.978 where: short stacking energy: -204.321 Base-Backbone interact. energy: -0.025 local terms energy: -215.564450 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -40.375 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -65.961 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -697.629162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.629162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.813780 (E_RNA) where: Base-Base interactions energy: -482.084 where: short stacking energy: -202.915 Base-Backbone interact. energy: -0.594 local terms energy: -215.136048 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -67.237 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -664.481129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.481129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.712812 (E_RNA) where: Base-Base interactions energy: -463.337 where: short stacking energy: -196.874 Base-Backbone interact. energy: -0.892 local terms energy: -200.483516 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -670.151407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.151407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.311788 (E_RNA) where: Base-Base interactions energy: -464.649 where: short stacking energy: -196.444 Base-Backbone interact. energy: -1.785 local terms energy: -203.877478 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -56.371 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: 388 Temperature: 1.100000 Total energy: -659.382072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.382072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.443849 (E_RNA) where: Base-Base interactions energy: -474.618 where: short stacking energy: -196.725 Base-Backbone interact. energy: 0.031 local terms energy: -184.856574 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -662.458884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.458884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.832372 (E_RNA) where: Base-Base interactions energy: -464.557 where: short stacking energy: -184.065 Base-Backbone interact. energy: -0.111 local terms energy: -199.164061 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -657.292085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.292085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.035018 (E_RNA) where: Base-Base interactions energy: -465.135 where: short stacking energy: -184.707 Base-Backbone interact. energy: -0.194 local terms energy: -192.705353 where: bonds (distance) C4'-P energy: -32.145 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -584.926853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.263159 (E_RNA) where: Base-Base interactions energy: -410.507 where: short stacking energy: -161.305 Base-Backbone interact. energy: -0.611 local terms energy: -174.144701 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -567.328560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.328560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256997 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -156.850 Base-Backbone interact. energy: -1.384 local terms energy: -171.478718 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -50.017 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: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -541.685557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.396521 (E_RNA) where: Base-Base interactions energy: -380.066 where: short stacking energy: -151.110 Base-Backbone interact. energy: 5.308 local terms energy: -167.638414 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -38.954 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: 1, replica: 5 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -718.484690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.484690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.925270 (E_RNA) where: Base-Base interactions energy: -495.579 where: short stacking energy: -212.515 Base-Backbone interact. energy: -0.483 local terms energy: -222.863287 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -68.674 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -707.191059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.191059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.400072 (E_RNA) where: Base-Base interactions energy: -487.839 where: short stacking energy: -206.052 Base-Backbone interact. energy: -0.002 local terms energy: -219.559279 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -64.849 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -667.294289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.294289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.967955 (E_RNA) where: Base-Base interactions energy: -461.839 where: short stacking energy: -186.364 Base-Backbone interact. energy: -0.214 local terms energy: -205.915251 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -60.584 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -668.000751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.000751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.496472 (E_RNA) where: Base-Base interactions energy: -468.478 where: short stacking energy: -197.988 Base-Backbone interact. energy: -0.414 local terms energy: -199.604106 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -60.313 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: 389 Temperature: 1.100000 Total energy: -659.714861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.714861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.436025 (E_RNA) where: Base-Base interactions energy: -453.067 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.244 local terms energy: -207.125041 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -59.279 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -662.721111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.721111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.240388 (E_RNA) where: Base-Base interactions energy: -469.361 where: short stacking energy: -202.523 Base-Backbone interact. energy: -0.338 local terms energy: -193.541321 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -63.590 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -631.728103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.728103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.555885 (E_RNA) where: Base-Base interactions energy: -452.146 where: short stacking energy: -191.495 Base-Backbone interact. energy: -0.188 local terms energy: -180.222496 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -583.787034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266133 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.631 local terms energy: -172.625181 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -51.035 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -593.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.152156 (E_RNA) where: Base-Base interactions energy: -429.390 where: short stacking energy: -176.095 Base-Backbone interact. energy: 1.036 local terms energy: -165.797693 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -48.731 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: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -548.453458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.689299 (E_RNA) where: Base-Base interactions energy: -398.734 where: short stacking energy: -162.112 Base-Backbone interact. energy: 0.396 local terms energy: -151.351955 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -712.396464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.396464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.474979 (E_RNA) where: Base-Base interactions energy: -499.907 where: short stacking energy: -216.572 Base-Backbone interact. energy: -0.024 local terms energy: -212.543758 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -65.346 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -707.215001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.215001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.344733 (E_RNA) where: Base-Base interactions energy: -495.948 where: short stacking energy: -208.261 Base-Backbone interact. energy: -1.719 local terms energy: -209.677510 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -64.367 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -697.850657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.850657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.256051 (E_RNA) where: Base-Base interactions energy: -493.563 where: short stacking energy: -195.151 Base-Backbone interact. energy: -0.069 local terms energy: -204.623959 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -61.988 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -654.931157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.931157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.221929 (E_RNA) where: Base-Base interactions energy: -471.914 where: short stacking energy: -199.783 Base-Backbone interact. energy: -0.002 local terms energy: -183.305924 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -41.476 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -670.043383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.043383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.632072 (E_RNA) where: Base-Base interactions energy: -469.463 where: short stacking energy: -193.237 Base-Backbone interact. energy: -0.536 local terms energy: -200.632809 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -65.066 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: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -652.633651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.633651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.776438 (E_RNA) where: Base-Base interactions energy: -453.681 where: short stacking energy: -188.639 Base-Backbone interact. energy: -0.587 local terms energy: -198.509139 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -64.139 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: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -636.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.544962 (E_RNA) where: Base-Base interactions energy: -461.014 where: short stacking energy: -190.406 Base-Backbone interact. energy: -0.184 local terms energy: -175.346715 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -55.396 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -619.936183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.936183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.236103 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -179.116 Base-Backbone interact. energy: -0.040 local terms energy: -191.299210 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -55.506 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -573.002011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.541551 (E_RNA) where: Base-Base interactions energy: -395.978 where: short stacking energy: -153.651 Base-Backbone interact. energy: 0.625 local terms energy: -178.188713 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -44.718 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -567.451645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.451645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.911624 (E_RNA) where: Base-Base interactions energy: -417.965 where: short stacking energy: -174.115 Base-Backbone interact. energy: 0.538 local terms energy: -150.484907 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -35.580 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -712.293184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.293184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.935530 (E_RNA) where: Base-Base interactions energy: -499.245 where: short stacking energy: -212.759 Base-Backbone interact. energy: -0.176 local terms energy: -213.514445 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -68.846 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: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -697.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.676227 (E_RNA) where: Base-Base interactions energy: -484.203 where: short stacking energy: -206.085 Base-Backbone interact. energy: -0.754 local terms energy: -212.719575 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -63.578 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -695.362968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.362968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.588685 (E_RNA) where: Base-Base interactions energy: -482.284 where: short stacking energy: -197.915 Base-Backbone interact. energy: -0.009 local terms energy: -213.296031 where: bonds (distance) C4'-P energy: -35.495 bonds (distance) P-C4' energy: -35.230 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -682.833224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.833224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.460361 (E_RNA) where: Base-Base interactions energy: -472.277 where: short stacking energy: -210.001 Base-Backbone interact. energy: -0.008 local terms energy: -211.175408 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -67.607 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -656.341283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.341283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.741787 (E_RNA) where: Base-Base interactions energy: -459.481 where: short stacking energy: -193.075 Base-Backbone interact. energy: -0.155 local terms energy: -197.105146 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -62.338 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: 391 Temperature: 1.150000 Total energy: -642.117030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.117030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.499121 (E_RNA) where: Base-Base interactions energy: -468.506 where: short stacking energy: -186.460 Base-Backbone interact. energy: -0.199 local terms energy: -173.793707 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -56.417 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: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -642.562567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.562567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.103578 (E_RNA) where: Base-Base interactions energy: -460.020 where: short stacking energy: -192.950 Base-Backbone interact. energy: 1.843 local terms energy: -184.926651 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -59.026 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -586.687679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.522254 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -173.699 Base-Backbone interact. energy: -0.362 local terms energy: -174.504283 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -615.346694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.346694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.788983 (E_RNA) where: Base-Base interactions energy: -437.673 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.217 local terms energy: -177.898826 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -57.133 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -559.648220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.648220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525280 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.608 local terms energy: -169.329679 where: bonds (distance) C4'-P energy: -32.099 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.264 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -697.673563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.673563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.179928 (E_RNA) where: Base-Base interactions energy: -485.318 where: short stacking energy: -197.844 Base-Backbone interact. energy: -0.217 local terms energy: -212.644733 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -60.983 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -705.721993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.721993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.189125 (E_RNA) where: Base-Base interactions energy: -491.952 where: short stacking energy: -220.901 Base-Backbone interact. energy: -0.490 local terms energy: -213.746785 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -66.881 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: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -680.316358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.316358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.609029 (E_RNA) where: Base-Base interactions energy: -479.441 where: short stacking energy: -202.005 Base-Backbone interact. energy: -0.027 local terms energy: -201.140327 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -671.546264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.546264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.768523 (E_RNA) where: Base-Base interactions energy: -473.238 where: short stacking energy: -194.526 Base-Backbone interact. energy: -0.019 local terms energy: -198.511166 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -60.613 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -650.837958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.837958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.280444 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -182.618 Base-Backbone interact. energy: -0.219 local terms energy: -197.640475 where: bonds (distance) C4'-P energy: -38.217 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -57.516 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: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -644.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.042966 (E_RNA) where: Base-Base interactions energy: -460.751 where: short stacking energy: -189.996 Base-Backbone interact. energy: -0.112 local terms energy: -184.179939 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -631.560466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.560466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.079144 (E_RNA) where: Base-Base interactions energy: -446.128 where: short stacking energy: -187.528 Base-Backbone interact. energy: -0.050 local terms energy: -185.901258 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -61.565 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: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -559.795885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.795885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296365 (E_RNA) where: Base-Base interactions energy: -398.895 where: short stacking energy: -158.964 Base-Backbone interact. energy: 0.339 local terms energy: -161.740152 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -40.696 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: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -603.193826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284461 (E_RNA) where: Base-Base interactions energy: -428.393 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.639 local terms energy: -174.252602 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -53.223 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: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -584.257521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.382079 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -162.835 Base-Backbone interact. energy: 0.347 local terms energy: -167.736818 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -704.637062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.637062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.154623 (E_RNA) where: Base-Base interactions energy: -495.111 where: short stacking energy: -206.112 Base-Backbone interact. energy: -0.039 local terms energy: -210.004506 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -39.943 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -698.179432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.179432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.413316 (E_RNA) where: Base-Base interactions energy: -492.615 where: short stacking energy: -199.507 Base-Backbone interact. energy: -0.277 local terms energy: -205.521242 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -61.077 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -687.626917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.626917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.806858 (E_RNA) where: Base-Base interactions energy: -491.538 where: short stacking energy: -205.209 Base-Backbone interact. energy: -0.397 local terms energy: -195.871943 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -62.415 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -667.758489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.758489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.927784 (E_RNA) where: Base-Base interactions energy: -478.597 where: short stacking energy: -193.727 Base-Backbone interact. energy: -0.009 local terms energy: -189.321603 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -663.555799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.555799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.908945 (E_RNA) where: Base-Base interactions energy: -466.380 where: short stacking energy: -184.458 Base-Backbone interact. energy: 0.855 local terms energy: -198.383931 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -55.146 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -644.861033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.861033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.450139 (E_RNA) where: Base-Base interactions energy: -446.609 where: short stacking energy: -187.267 Base-Backbone interact. energy: -0.117 local terms energy: -198.724566 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -60.503 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -636.186067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.186067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.318326 (E_RNA) where: Base-Base interactions energy: -439.514 where: short stacking energy: -185.568 Base-Backbone interact. energy: -0.234 local terms energy: -196.569792 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -33.330 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -591.432038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.432038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.969280 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.263 local terms energy: -163.955811 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -545.802082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.647277 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.275 local terms energy: -162.225621 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -37.730 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: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -570.888242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.251582 (E_RNA) where: Base-Base interactions energy: -410.065 where: short stacking energy: -158.304 Base-Backbone interact. energy: 0.221 local terms energy: -162.407820 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -702.150802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.150802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.435367 (E_RNA) where: Base-Base interactions energy: -507.761 where: short stacking energy: -212.130 Base-Backbone interact. energy: -0.110 local terms energy: -194.564783 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -60.139 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: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -695.819127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.819127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.840813 (E_RNA) where: Base-Base interactions energy: -491.643 where: short stacking energy: -201.479 Base-Backbone interact. energy: -0.007 local terms energy: -205.191091 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -687.628889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.628889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.222550 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -211.030 Base-Backbone interact. energy: -0.329 local terms energy: -197.588809 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -65.766 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: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -658.961517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.423401 (E_RNA) where: Base-Base interactions energy: -481.561 where: short stacking energy: -200.948 Base-Backbone interact. energy: -0.028 local terms energy: -177.833963 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -59.744 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: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -661.965679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.965679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.566373 (E_RNA) where: Base-Base interactions energy: -459.276 where: short stacking energy: -199.333 Base-Backbone interact. energy: -0.655 local terms energy: -202.634673 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -62.463 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: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -645.345106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.345106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.947287 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -186.587 Base-Backbone interact. energy: -0.787 local terms energy: -195.057272 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -59.624 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -631.861070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.861070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.151588 (E_RNA) where: Base-Base interactions energy: -457.814 where: short stacking energy: -194.612 Base-Backbone interact. energy: -0.018 local terms energy: -174.320183 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -58.372 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: 394 Temperature: 1.250000 Total energy: -614.898360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.898360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.427679 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.010 local terms energy: -184.755799 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -58.905 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: 2 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -603.666810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980839 (E_RNA) where: Base-Base interactions energy: -427.005 where: short stacking energy: -173.751 Base-Backbone interact. energy: -0.430 local terms energy: -176.545624 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -53.851 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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -556.321621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.321621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769390 (E_RNA) where: Base-Base interactions energy: -390.174 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.098 local terms energy: -167.497701 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -53.752 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -706.669329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.669329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.982540 (E_RNA) where: Base-Base interactions energy: -485.343 where: short stacking energy: -208.757 Base-Backbone interact. energy: -0.488 local terms energy: -221.151426 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -62.699 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -692.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.220471 (E_RNA) where: Base-Base interactions energy: -496.146 where: short stacking energy: -195.887 Base-Backbone interact. energy: -0.148 local terms energy: -196.926307 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -59.536 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -676.784359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.784359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.251467 (E_RNA) where: Base-Base interactions energy: -463.461 where: short stacking energy: -201.262 Base-Backbone interact. energy: -0.014 local terms energy: -213.776514 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -39.729 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -62.394 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -670.615948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.615948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.092544 (E_RNA) where: Base-Base interactions energy: -480.181 where: short stacking energy: -205.963 Base-Backbone interact. energy: 1.001 local terms energy: -191.912567 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -37.206 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -60.053 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: 5 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -668.203475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.203475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.356156 (E_RNA) where: Base-Base interactions energy: -464.314 where: short stacking energy: -200.008 Base-Backbone interact. energy: 0.593 local terms energy: -204.635107 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -46.575 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -62.931 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: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -648.489786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.896906 (E_RNA) where: Base-Base interactions energy: -455.154 where: short stacking energy: -187.198 Base-Backbone interact. energy: -1.046 local terms energy: -192.696239 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -58.705 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: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -621.926804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.926804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.226851 (E_RNA) where: Base-Base interactions energy: -442.376 where: short stacking energy: -182.964 Base-Backbone interact. energy: -0.264 local terms energy: -179.586358 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -55.607 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -614.052172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.052172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.355256 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.105 local terms energy: -175.192736 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -60.886 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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -597.093232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.093232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.486024 (E_RNA) where: Base-Base interactions energy: -423.417 where: short stacking energy: -185.384 Base-Backbone interact. energy: -0.063 local terms energy: -174.006266 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -37.751 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -539.861841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.145130 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -152.952 Base-Backbone interact. energy: -1.519 local terms energy: -160.194286 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -714.564116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.564116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.764451 (E_RNA) where: Base-Base interactions energy: -497.883 where: short stacking energy: -213.258 Base-Backbone interact. energy: -0.537 local terms energy: -216.344883 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -43.206 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -700.489318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.489318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.032071 (E_RNA) where: Base-Base interactions energy: -481.592 where: short stacking energy: -201.513 Base-Backbone interact. energy: 0.031 local terms energy: -219.470949 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -65.132 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -681.509599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.509599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.195079 (E_RNA) where: Base-Base interactions energy: -481.697 where: short stacking energy: -201.863 Base-Backbone interact. energy: -0.045 local terms energy: -200.452394 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -670.527416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.527416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.752306 (E_RNA) where: Base-Base interactions energy: -476.387 where: short stacking energy: -200.821 Base-Backbone interact. energy: -1.192 local terms energy: -193.173209 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -61.013 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -660.560575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.560575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.464544 (E_RNA) where: Base-Base interactions energy: -457.332 where: short stacking energy: -182.787 Base-Backbone interact. energy: -0.532 local terms energy: -203.601003 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -57.122 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -637.351273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.351273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.722909 (E_RNA) where: Base-Base interactions energy: -458.056 where: short stacking energy: -176.833 Base-Backbone interact. energy: 0.665 local terms energy: -180.332178 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -56.987 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -615.086200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.086200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.123941 (E_RNA) where: Base-Base interactions energy: -428.553 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.132 local terms energy: -187.438930 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -54.350 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -612.120707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.120707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489025 (E_RNA) where: Base-Base interactions energy: -435.052 where: short stacking energy: -181.294 Base-Backbone interact. energy: -0.239 local terms energy: -177.198080 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -41.016 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -53.959 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: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -576.209642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.209642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322932 (E_RNA) where: Base-Base interactions energy: -407.705 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.352 local terms energy: -169.265840 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -45.089 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: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -562.803012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.803012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.410620 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.680 local terms energy: -153.381438 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -705.826571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.826571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.007367 (E_RNA) where: Base-Base interactions energy: -499.087 where: short stacking energy: -212.399 Base-Backbone interact. energy: -0.048 local terms energy: -206.872369 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -35.433 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -64.232 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: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -689.486892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.486892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.683262 (E_RNA) where: Base-Base interactions energy: -484.599 where: short stacking energy: -192.930 Base-Backbone interact. energy: -0.005 local terms energy: -205.079615 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -36.069 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -63.444 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: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -682.336979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.336979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.788585 (E_RNA) where: Base-Base interactions energy: -480.277 where: short stacking energy: -197.247 Base-Backbone interact. energy: -0.282 local terms energy: -202.229163 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -64.111 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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -685.758277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.758277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.321144 (E_RNA) where: Base-Base interactions energy: -476.094 where: short stacking energy: -196.443 Base-Backbone interact. energy: -0.228 local terms energy: -209.998658 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -63.005 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -650.082132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.082132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.453851 (E_RNA) where: Base-Base interactions energy: -450.681 where: short stacking energy: -190.039 Base-Backbone interact. energy: -0.084 local terms energy: -199.688842 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -36.429 flat angles C4'-P-C4' energy: -42.226 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -63.692 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: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -631.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.038247 (E_RNA) where: Base-Base interactions energy: -446.221 where: short stacking energy: -184.980 Base-Backbone interact. energy: -0.094 local terms energy: -185.723431 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -55.042 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -601.058637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.058637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.269226 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -163.969 Base-Backbone interact. energy: -0.020 local terms energy: -183.100888 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.907 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -598.344837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.344837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571475 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -177.384 Base-Backbone interact. energy: -0.072 local terms energy: -171.692379 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -564.786276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.786276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454254 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -146.379 Base-Backbone interact. energy: -0.364 local terms energy: -167.976794 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -36.801 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -42.110 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -560.268114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.444181 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.141 local terms energy: -164.676465 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -46.533 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -715.434381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.434381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.690489 (E_RNA) where: Base-Base interactions energy: -495.741 where: short stacking energy: -206.715 Base-Backbone interact. energy: -0.677 local terms energy: -219.272800 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -63.281 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: 398 Temperature: 0.950000 Total energy: -690.539127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.539127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.845161 (E_RNA) where: Base-Base interactions energy: -480.520 where: short stacking energy: -204.864 Base-Backbone interact. energy: -0.356 local terms energy: -209.969292 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -64.821 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -688.787506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.787506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.949310 (E_RNA) where: Base-Base interactions energy: -473.296 where: short stacking energy: -203.286 Base-Backbone interact. energy: -0.088 local terms energy: -215.565793 where: bonds (distance) C4'-P energy: -34.790 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -66.222 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: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -677.533405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.533405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.019784 (E_RNA) where: Base-Base interactions energy: -471.339 where: short stacking energy: -196.064 Base-Backbone interact. energy: -2.051 local terms energy: -204.629483 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -39.753 flat angles C4'-P-C4' energy: -41.087 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -62.300 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -649.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.943302 (E_RNA) where: Base-Base interactions energy: -464.684 where: short stacking energy: -191.448 Base-Backbone interact. energy: -0.131 local terms energy: -185.128761 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -38.547 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -614.257744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.257744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827133 (E_RNA) where: Base-Base interactions energy: -437.900 where: short stacking energy: -177.675 Base-Backbone interact. energy: -1.287 local terms energy: -175.640855 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -38.272 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.629 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: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -607.482046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.137749 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -188.711 Base-Backbone interact. energy: 0.723 local terms energy: -172.586750 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -38.119 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -592.360296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.360296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748948 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -147.566 Base-Backbone interact. energy: 2.091 local terms energy: -180.045339 where: bonds (distance) C4'-P energy: -39.104 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -541.745862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.745862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.280428 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.264 local terms energy: -147.860124 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -576.809559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407302 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.583 local terms energy: -179.749819 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -35.414 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -49.426 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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -703.947581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.947581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.583111 (E_RNA) where: Base-Base interactions energy: -492.615 where: short stacking energy: -208.027 Base-Backbone interact. energy: -0.023 local terms energy: -211.945178 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -65.454 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: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -683.980153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.980153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.267314 (E_RNA) where: Base-Base interactions energy: -476.080 where: short stacking energy: -203.523 Base-Backbone interact. energy: -0.013 local terms energy: -208.173763 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -36.514 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -64.581 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -677.445293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.445293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.461411 (E_RNA) where: Base-Base interactions energy: -480.125 where: short stacking energy: -203.435 Base-Backbone interact. energy: -0.097 local terms energy: -198.239633 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -34.645 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -57.043 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -667.852863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.852863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.442857 (E_RNA) where: Base-Base interactions energy: -460.864 where: short stacking energy: -193.415 Base-Backbone interact. energy: -0.022 local terms energy: -207.556416 where: bonds (distance) C4'-P energy: -36.883 bonds (distance) P-C4' energy: -36.018 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -62.443 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -648.954728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.954728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.552759 (E_RNA) where: Base-Base interactions energy: -455.490 where: short stacking energy: -197.631 Base-Backbone interact. energy: -0.006 local terms energy: -194.056799 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -65.135 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -640.416462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.416462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.610947 (E_RNA) where: Base-Base interactions energy: -466.074 where: short stacking energy: -186.101 Base-Backbone interact. energy: 0.777 local terms energy: -175.314280 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -28.843 tors. eta vs tors. theta energy: -56.218 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: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -609.910856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.910856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.261817 (E_RNA) where: Base-Base interactions energy: -435.635 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.087 local terms energy: -174.540214 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -605.924666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795551 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.137 local terms energy: -180.745353 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -571.104892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.104892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.100562 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.325 local terms energy: -167.903588 where: bonds (distance) C4'-P energy: -36.169 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.903 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: 399 Temperature: 1.350000 Total energy: -576.587085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.587085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.763721 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.347 local terms energy: -165.547106 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -53.889 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -701.400760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.400760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.527827 (E_RNA) where: Base-Base interactions energy: -487.244 where: short stacking energy: -214.184 Base-Backbone interact. energy: -0.205 local terms energy: -214.078116 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -38.192 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -63.917 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: 400 Temperature: 0.950000 Total energy: -682.011831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.011831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.644864 (E_RNA) where: Base-Base interactions energy: -475.809 where: short stacking energy: -197.232 Base-Backbone interact. energy: -0.530 local terms energy: -206.305453 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -37.636 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -674.514855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.514855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.527684 (E_RNA) where: Base-Base interactions energy: -475.254 where: short stacking energy: -201.060 Base-Backbone interact. energy: -0.021 local terms energy: -200.253287 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -40.934 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -59.172 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -663.814722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.814722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.133221 (E_RNA) where: Base-Base interactions energy: -463.608 where: short stacking energy: -191.778 Base-Backbone interact. energy: -0.093 local terms energy: -200.431966 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -651.756495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.756495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.856180 (E_RNA) where: Base-Base interactions energy: -462.720 where: short stacking energy: -196.046 Base-Backbone interact. energy: -0.209 local terms energy: -188.927374 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -34.288 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -58.153 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -637.158949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.158949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.488481 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -180.484 Base-Backbone interact. energy: -0.645 local terms energy: -192.450169 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -60.088 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -606.904288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.904288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508678 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.035 local terms energy: -177.148945 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -52.970 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -634.943680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.943680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.675885 (E_RNA) where: Base-Base interactions energy: -456.022 where: short stacking energy: -179.987 Base-Backbone interact. energy: 0.610 local terms energy: -180.263070 where: bonds (distance) C4'-P energy: -34.098 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -50.887 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -564.913082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074893 (E_RNA) where: Base-Base interactions energy: -404.701 where: short stacking energy: -163.214 Base-Backbone interact. energy: 1.837 local terms energy: -162.210586 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -50.950 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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -550.486099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482766 (E_RNA) where: Base-Base interactions energy: -381.002 where: short stacking energy: -152.973 Base-Backbone interact. energy: -0.626 local terms energy: -169.855288 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -46.401 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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -706.996501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.996501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.248313 (E_RNA) where: Base-Base interactions energy: -478.405 where: short stacking energy: -213.163 Base-Backbone interact. energy: -0.008 local terms energy: -228.835900 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -66.862 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -697.449626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.449626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.300664 (E_RNA) where: Base-Base interactions energy: -486.117 where: short stacking energy: -210.682 Base-Backbone interact. energy: -2.902 local terms energy: -209.281352 where: bonds (distance) C4'-P energy: -39.986 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -65.771 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -688.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.284529 (E_RNA) where: Base-Base interactions energy: -480.518 where: short stacking energy: -204.354 Base-Backbone interact. energy: -0.246 local terms energy: -208.520504 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -63.991 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: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -676.031034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.031034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.525496 (E_RNA) where: Base-Base interactions energy: -474.439 where: short stacking energy: -199.611 Base-Backbone interact. energy: -0.022 local terms energy: -202.064328 where: bonds (distance) C4'-P energy: -35.126 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -677.257012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.257012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.652635 (E_RNA) where: Base-Base interactions energy: -475.244 where: short stacking energy: -200.924 Base-Backbone interact. energy: -1.013 local terms energy: -201.395043 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -637.675866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.675866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.926475 (E_RNA) where: Base-Base interactions energy: -454.329 where: short stacking energy: -192.495 Base-Backbone interact. energy: -0.150 local terms energy: -183.447695 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -57.735 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -631.622415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.622415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.115582 (E_RNA) where: Base-Base interactions energy: -442.099 where: short stacking energy: -168.638 Base-Backbone interact. energy: 0.618 local terms energy: -190.635208 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -57.322 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -620.916996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.497478 (E_RNA) where: Base-Base interactions energy: -453.701 where: short stacking energy: -176.376 Base-Backbone interact. energy: -0.453 local terms energy: -167.343616 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -55.954 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -577.013317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.862633 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.948 local terms energy: -182.753155 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -563.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.196898 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.229 local terms energy: -158.705267 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -39.375 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -43.662 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: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -705.541089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.541089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.635966 (E_RNA) where: Base-Base interactions energy: -494.338 where: short stacking energy: -211.679 Base-Backbone interact. energy: -0.008 local terms energy: -211.290498 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -62.561 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: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -694.924728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.924728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.784266 (E_RNA) where: Base-Base interactions energy: -486.787 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.273 local terms energy: -208.723959 where: bonds (distance) C4'-P energy: -36.270 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -685.476368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.476368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.895855 (E_RNA) where: Base-Base interactions energy: -492.289 where: short stacking energy: -211.962 Base-Backbone interact. energy: -0.017 local terms energy: -193.589506 where: bonds (distance) C4'-P energy: -30.827 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -39.311 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -677.834462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.834462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.395700 (E_RNA) where: Base-Base interactions energy: -470.577 where: short stacking energy: -196.462 Base-Backbone interact. energy: 1.133 local terms energy: -208.951774 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -61.739 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -638.047056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.047056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.426796 (E_RNA) where: Base-Base interactions energy: -445.232 where: short stacking energy: -191.370 Base-Backbone interact. energy: -1.614 local terms energy: -191.580866 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -58.114 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -665.178469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.178469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.380759 (E_RNA) where: Base-Base interactions energy: -467.624 where: short stacking energy: -194.261 Base-Backbone interact. energy: -0.305 local terms energy: -197.451650 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -69.252 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -640.917376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.917376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.462967 (E_RNA) where: Base-Base interactions energy: -451.890 where: short stacking energy: -182.328 Base-Backbone interact. energy: -0.018 local terms energy: -189.555412 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -63.237 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -633.656605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.656605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.365024 (E_RNA) where: Base-Base interactions energy: -452.664 where: short stacking energy: -197.134 Base-Backbone interact. energy: -0.320 local terms energy: -181.380637 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -62.750 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: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -570.782554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270970 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.317 local terms energy: -164.038454 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -530.161330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.161330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.323201 (E_RNA) where: Base-Base interactions energy: -373.808 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.281 local terms energy: -157.233894 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -36.645 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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -714.758645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.758645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.988089 (E_RNA) where: Base-Base interactions energy: -502.805 where: short stacking energy: -207.607 Base-Backbone interact. energy: -0.486 local terms energy: -211.696892 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -43.144 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -65.990 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -690.687882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.687882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.749167 (E_RNA) where: Base-Base interactions energy: -487.308 where: short stacking energy: -198.763 Base-Backbone interact. energy: -0.081 local terms energy: -203.359621 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -43.449 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -60.610 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: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -679.775864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.775864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.036782 (E_RNA) where: Base-Base interactions energy: -471.706 where: short stacking energy: -195.700 Base-Backbone interact. energy: -0.483 local terms energy: -207.848311 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -61.565 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: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -676.254635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.578691 (E_RNA) where: Base-Base interactions energy: -471.722 where: short stacking energy: -193.161 Base-Backbone interact. energy: -0.317 local terms energy: -204.539969 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -667.183856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.183856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.679692 (E_RNA) where: Base-Base interactions energy: -467.095 where: short stacking energy: -192.782 Base-Backbone interact. energy: -0.446 local terms energy: -200.139062 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -34.528 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -640.860825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.860825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.755346 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -179.612 Base-Backbone interact. energy: 1.522 local terms energy: -190.437340 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -36.752 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -59.300 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -618.653581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.062232 (E_RNA) where: Base-Base interactions energy: -440.805 where: short stacking energy: -174.617 Base-Backbone interact. energy: -0.150 local terms energy: -178.107217 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -52.951 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: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -599.956418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.956418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262981 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -170.844 Base-Backbone interact. energy: 0.176 local terms energy: -172.791720 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -48.113 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: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -568.682884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.513857 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -162.357 Base-Backbone interact. energy: 0.926 local terms energy: -172.817252 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -41.351 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -541.983221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.983221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925360 (E_RNA) where: Base-Base interactions energy: -380.129 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.682 local terms energy: -162.114770 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -38.659 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: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -707.682334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.682334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.979355 (E_RNA) where: Base-Base interactions energy: -484.293 where: short stacking energy: -203.975 Base-Backbone interact. energy: -0.377 local terms energy: -223.309268 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -66.440 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -701.118543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.118543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.170990 (E_RNA) where: Base-Base interactions energy: -496.303 where: short stacking energy: -205.617 Base-Backbone interact. energy: -0.266 local terms energy: -204.602043 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -68.228 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -675.613280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.613280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.609617 (E_RNA) where: Base-Base interactions energy: -473.150 where: short stacking energy: -203.934 Base-Backbone interact. energy: -0.516 local terms energy: -202.943981 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -60.227 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -676.344084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.344084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.589292 (E_RNA) where: Base-Base interactions energy: -469.532 where: short stacking energy: -191.956 Base-Backbone interact. energy: -0.117 local terms energy: -207.939771 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -43.185 flat angles P-C4'-P energy: -31.507 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -652.210464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.210464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.652504 (E_RNA) where: Base-Base interactions energy: -456.630 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.036 local terms energy: -195.986582 where: bonds (distance) C4'-P energy: -34.374 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -40.469 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -58.242 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -631.274752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.274752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.067113 (E_RNA) where: Base-Base interactions energy: -451.593 where: short stacking energy: -183.684 Base-Backbone interact. energy: -0.215 local terms energy: -181.259398 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -638.709957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.709957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.426241 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -189.736 Base-Backbone interact. energy: -0.054 local terms energy: -193.336178 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -36.824 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -57.085 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -582.560314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.272611 (E_RNA) where: Base-Base interactions energy: -411.340 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.642 local terms energy: -171.290859 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -43.061 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -529.794935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.889947 (E_RNA) where: Base-Base interactions energy: -373.832 where: short stacking energy: -145.422 Base-Backbone interact. energy: -0.915 local terms energy: -156.142482 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -27.330 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -530.738527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.738527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328535 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.568 local terms energy: -151.812772 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -706.650991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.650991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.271707 (E_RNA) where: Base-Base interactions energy: -492.832 where: short stacking energy: -193.099 Base-Backbone interact. energy: -0.230 local terms energy: -214.209283 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -692.867781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.867781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.064996 (E_RNA) where: Base-Base interactions energy: -481.790 where: short stacking energy: -204.612 Base-Backbone interact. energy: -0.014 local terms energy: -211.260936 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -38.774 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -65.947 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: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -679.626269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.626269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.779932 (E_RNA) where: Base-Base interactions energy: -467.928 where: short stacking energy: -196.940 Base-Backbone interact. energy: -0.443 local terms energy: -211.409464 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -64.543 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -672.650461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.650461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.220436 (E_RNA) where: Base-Base interactions energy: -474.965 where: short stacking energy: -195.429 Base-Backbone interact. energy: -0.089 local terms energy: -198.166776 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -58.106 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: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -672.663286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.663286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.782267 (E_RNA) where: Base-Base interactions energy: -470.794 where: short stacking energy: -190.922 Base-Backbone interact. energy: -0.006 local terms energy: -201.981994 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -653.340285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.340285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.790404 (E_RNA) where: Base-Base interactions energy: -467.938 where: short stacking energy: -191.837 Base-Backbone interact. energy: -0.135 local terms energy: -185.718068 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -53.769 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: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -635.020102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.020102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.989271 (E_RNA) where: Base-Base interactions energy: -460.783 where: short stacking energy: -176.611 Base-Backbone interact. energy: -0.258 local terms energy: -174.947386 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -36.406 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -551.763105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325069 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -160.019 Base-Backbone interact. energy: 0.297 local terms energy: -151.631631 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -41.298 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -554.944551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.944551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710172 (E_RNA) where: Base-Base interactions energy: -402.230 where: short stacking energy: -164.991 Base-Backbone interact. energy: -0.925 local terms energy: -152.554817 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -39.666 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: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -515.168601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.168601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.059473 (E_RNA) where: Base-Base interactions energy: -370.894 where: short stacking energy: -154.601 Base-Backbone interact. energy: 0.593 local terms energy: -145.758409 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -695.478259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.478259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.602472 (E_RNA) where: Base-Base interactions energy: -478.940 where: short stacking energy: -202.026 Base-Backbone interact. energy: -0.334 local terms energy: -216.328840 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -700.335337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.335337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.527205 (E_RNA) where: Base-Base interactions energy: -488.877 where: short stacking energy: -205.504 Base-Backbone interact. energy: -0.071 local terms energy: -211.579693 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -64.166 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -685.889922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.277979 (E_RNA) where: Base-Base interactions energy: -477.284 where: short stacking energy: -199.035 Base-Backbone interact. energy: -0.656 local terms energy: -208.338105 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -40.199 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -62.102 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -678.673359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.673359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.223919 (E_RNA) where: Base-Base interactions energy: -473.490 where: short stacking energy: -203.786 Base-Backbone interact. energy: -0.233 local terms energy: -205.501180 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -63.569 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: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -665.093741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.093741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.529804 (E_RNA) where: Base-Base interactions energy: -477.590 where: short stacking energy: -202.103 Base-Backbone interact. energy: -1.022 local terms energy: -186.917969 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -63.538 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -654.125308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.125308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.586127 (E_RNA) where: Base-Base interactions energy: -470.137 where: short stacking energy: -190.265 Base-Backbone interact. energy: -0.131 local terms energy: -184.318139 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -56.839 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: 406 Temperature: 1.200000 Total energy: -632.444058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.444058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.640788 (E_RNA) where: Base-Base interactions energy: -448.671 where: short stacking energy: -183.756 Base-Backbone interact. energy: -0.061 local terms energy: -183.908680 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -58.024 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -564.461211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394439 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.464 local terms energy: -165.709429 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -42.073 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: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -544.614109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.614109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.975852 (E_RNA) where: Base-Base interactions energy: -386.579 where: short stacking energy: -146.720 Base-Backbone interact. energy: 1.499 local terms energy: -160.895868 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -36.248 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -545.815522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763206 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -152.410 Base-Backbone interact. energy: 0.207 local terms energy: -152.722072 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -43.372 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -710.047741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.047741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.346702 (E_RNA) where: Base-Base interactions energy: -495.165 where: short stacking energy: -211.102 Base-Backbone interact. energy: -0.168 local terms energy: -215.013438 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -64.990 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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -692.145984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.145984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.933546 (E_RNA) where: Base-Base interactions energy: -489.239 where: short stacking energy: -203.688 Base-Backbone interact. energy: -0.134 local terms energy: -203.559999 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -60.096 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -683.538685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.538685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.225797 (E_RNA) where: Base-Base interactions energy: -481.089 where: short stacking energy: -195.786 Base-Backbone interact. energy: -0.028 local terms energy: -203.108469 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -53.631 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -653.090875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.090875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.961200 (E_RNA) where: Base-Base interactions energy: -460.546 where: short stacking energy: -179.468 Base-Backbone interact. energy: -0.208 local terms energy: -193.206856 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -52.882 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: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -667.128459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.128459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.358420 (E_RNA) where: Base-Base interactions energy: -477.662 where: short stacking energy: -200.495 Base-Backbone interact. energy: 1.341 local terms energy: -191.037819 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -63.838 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -640.891173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.891173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.360554 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -188.764 Base-Backbone interact. energy: -0.179 local terms energy: -192.206949 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -55.793 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: 407 Temperature: 1.200000 Total energy: -635.464512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.464512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.130090 (E_RNA) where: Base-Base interactions energy: -454.563 where: short stacking energy: -187.773 Base-Backbone interact. energy: -0.085 local terms energy: -181.482320 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -599.470401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.084044 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.243 local terms energy: -163.391735 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -56.684 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: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -550.845068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.845068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.365313 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.577 local terms energy: -148.028646 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -557.865186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253683 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.402 local terms energy: -154.681021 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -48.399 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -706.287048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.287048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.469722 (E_RNA) where: Base-Base interactions energy: -482.854 where: short stacking energy: -202.666 Base-Backbone interact. energy: -0.365 local terms energy: -223.250807 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -61.305 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: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -692.311730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.311730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.456267 (E_RNA) where: Base-Base interactions energy: -487.028 where: short stacking energy: -204.205 Base-Backbone interact. energy: -0.020 local terms energy: -205.408482 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -62.035 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: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -673.061822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.061822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.200336 (E_RNA) where: Base-Base interactions energy: -467.049 where: short stacking energy: -189.046 Base-Backbone interact. energy: -0.151 local terms energy: -206.999628 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -61.528 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -655.097087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.097087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.156798 (E_RNA) where: Base-Base interactions energy: -449.485 where: short stacking energy: -195.586 Base-Backbone interact. energy: -0.080 local terms energy: -205.591734 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -62.370 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: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -648.479819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.479819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.076136 (E_RNA) where: Base-Base interactions energy: -461.332 where: short stacking energy: -189.219 Base-Backbone interact. energy: -0.012 local terms energy: -187.732504 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -668.233851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.233851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.615743 (E_RNA) where: Base-Base interactions energy: -469.723 where: short stacking energy: -185.694 Base-Backbone interact. energy: -0.128 local terms energy: -198.764843 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -632.844263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.844263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.125312 (E_RNA) where: Base-Base interactions energy: -453.977 where: short stacking energy: -185.718 Base-Backbone interact. energy: -0.354 local terms energy: -179.793943 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -60.165 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: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -622.449705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.449705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184883 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -177.126 Base-Backbone interact. energy: 2.537 local terms energy: -185.482776 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -579.322615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798670 (E_RNA) where: Base-Base interactions energy: -416.319 where: short stacking energy: -169.741 Base-Backbone interact. energy: 0.775 local terms energy: -164.254257 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -549.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.005301 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.206 local terms energy: -165.977261 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -704.467559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.467559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.552952 (E_RNA) where: Base-Base interactions energy: -491.716 where: short stacking energy: -205.124 Base-Backbone interact. energy: -0.255 local terms energy: -212.581910 where: bonds (distance) C4'-P energy: -33.787 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -65.118 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: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -688.953253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.953253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.188880 (E_RNA) where: Base-Base interactions energy: -493.390 where: short stacking energy: -200.325 Base-Backbone interact. energy: -0.093 local terms energy: -195.705152 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -55.142 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -685.086490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.086490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.403712 (E_RNA) where: Base-Base interactions energy: -474.597 where: short stacking energy: -199.171 Base-Backbone interact. energy: -0.891 local terms energy: -209.915942 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -61.661 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: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -674.294825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.294825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.747619 (E_RNA) where: Base-Base interactions energy: -477.770 where: short stacking energy: -193.122 Base-Backbone interact. energy: -0.104 local terms energy: -196.873782 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -60.572 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -645.728668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.728668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.274663 (E_RNA) where: Base-Base interactions energy: -453.640 where: short stacking energy: -194.736 Base-Backbone interact. energy: -0.005 local terms energy: -192.629868 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -27.770 tors. eta vs tors. theta energy: -63.204 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -639.530098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.530098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.870453 (E_RNA) where: Base-Base interactions energy: -457.438 where: short stacking energy: -183.558 Base-Backbone interact. energy: -0.087 local terms energy: -182.344732 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -56.662 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -613.466785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.836557 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -176.099 Base-Backbone interact. energy: -0.051 local terms energy: -178.687411 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -54.791 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -623.356656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.356656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.739379 (E_RNA) where: Base-Base interactions energy: -435.846 where: short stacking energy: -186.080 Base-Backbone interact. energy: 0.927 local terms energy: -188.820731 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -60.566 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: 409 Temperature: 1.300000 Total energy: -547.605681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.811509 (E_RNA) where: Base-Base interactions energy: -391.097 where: short stacking energy: -140.730 Base-Backbone interact. energy: -0.076 local terms energy: -156.638794 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.487 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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -542.084483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.084483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.160934 (E_RNA) where: Base-Base interactions energy: -401.369 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.260 local terms energy: -141.532361 where: bonds (distance) C4'-P energy: -8.321 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -709.790796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.790796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.971201 (E_RNA) where: Base-Base interactions energy: -502.903 where: short stacking energy: -202.196 Base-Backbone interact. energy: -0.048 local terms energy: -207.020464 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -37.011 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -59.599 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: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -706.907875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.907875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.588027 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -209.684 Base-Backbone interact. energy: -0.022 local terms energy: -212.470184 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -680.343156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.343156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.763506 (E_RNA) where: Base-Base interactions energy: -483.973 where: short stacking energy: -201.464 Base-Backbone interact. energy: -0.004 local terms energy: -196.786558 where: bonds (distance) C4'-P energy: -39.840 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -62.721 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -670.302785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.482595 (E_RNA) where: Base-Base interactions energy: -468.735 where: short stacking energy: -182.266 Base-Backbone interact. energy: 0.002 local terms energy: -201.749268 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -676.629131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.629131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.173134 (E_RNA) where: Base-Base interactions energy: -475.985 where: short stacking energy: -198.079 Base-Backbone interact. energy: -0.621 local terms energy: -200.566714 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -59.398 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: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -625.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.968544 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -178.963 Base-Backbone interact. energy: -0.853 local terms energy: -178.965284 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -56.228 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -631.860532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.860532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.257619 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -183.460 Base-Backbone interact. energy: -0.423 local terms energy: -191.447277 where: bonds (distance) C4'-P energy: -32.004 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -59.480 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -620.135735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.135735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.696495 (E_RNA) where: Base-Base interactions energy: -440.992 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.006 local terms energy: -179.699225 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -52.724 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -548.359905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.359905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934920 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.128 local terms energy: -153.566384 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 3.575 (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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -564.429276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.429276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797758 (E_RNA) where: Base-Base interactions energy: -399.993 where: short stacking energy: -149.549 Base-Backbone interact. energy: -0.466 local terms energy: -164.338627 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.223 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -693.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.767591 (E_RNA) where: Base-Base interactions energy: -486.508 where: short stacking energy: -202.305 Base-Backbone interact. energy: -0.084 local terms energy: -207.174788 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -29.972 tors. eta vs tors. theta energy: -61.331 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -693.026248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.026248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.642417 (E_RNA) where: Base-Base interactions energy: -489.948 where: short stacking energy: -191.237 Base-Backbone interact. energy: -1.061 local terms energy: -202.633544 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -63.017 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: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -691.826783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.826783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.359118 (E_RNA) where: Base-Base interactions energy: -488.336 where: short stacking energy: -207.464 Base-Backbone interact. energy: -0.042 local terms energy: -203.980583 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -683.882901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.882901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201731 (E_RNA) where: Base-Base interactions energy: -469.923 where: short stacking energy: -203.374 Base-Backbone interact. energy: -0.055 local terms energy: -214.223869 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -45.395 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -61.559 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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -659.909159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.909159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.007085 (E_RNA) where: Base-Base interactions energy: -456.871 where: short stacking energy: -199.093 Base-Backbone interact. energy: -0.040 local terms energy: -204.096012 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -646.084025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.084025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.726670 (E_RNA) where: Base-Base interactions energy: -453.882 where: short stacking energy: -182.362 Base-Backbone interact. energy: 0.124 local terms energy: -192.968399 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -623.906612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.906612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.166661 (E_RNA) where: Base-Base interactions energy: -447.383 where: short stacking energy: -185.776 Base-Backbone interact. energy: -0.133 local terms energy: -176.650261 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -620.371001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.371001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.646322 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -186.445 Base-Backbone interact. energy: -0.082 local terms energy: -180.156471 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -512.795316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.795316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.590535 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.157 local terms energy: -142.766974 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -569.183381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.900447 (E_RNA) where: Base-Base interactions energy: -400.869 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.198 local terms energy: -168.833150 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -697.527098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.527098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.631497 (E_RNA) where: Base-Base interactions energy: -485.697 where: short stacking energy: -204.953 Base-Backbone interact. energy: -0.151 local terms energy: -211.783515 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -63.999 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -683.703155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.703155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.141684 (E_RNA) where: Base-Base interactions energy: -477.159 where: short stacking energy: -195.621 Base-Backbone interact. energy: -0.173 local terms energy: -206.809461 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -60.754 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: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -680.843367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.843367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.356980 (E_RNA) where: Base-Base interactions energy: -474.075 where: short stacking energy: -204.072 Base-Backbone interact. energy: -0.063 local terms energy: -207.218433 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -64.746 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -658.356484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.356484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.633778 (E_RNA) where: Base-Base interactions energy: -458.008 where: short stacking energy: -181.467 Base-Backbone interact. energy: -0.008 local terms energy: -200.617461 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -57.686 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -633.410018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.410018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.819737 (E_RNA) where: Base-Base interactions energy: -440.947 where: short stacking energy: -191.880 Base-Backbone interact. energy: -0.081 local terms energy: -192.791367 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -38.633 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -57.376 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -644.732451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.732451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.137590 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -183.776 Base-Backbone interact. energy: -0.650 local terms energy: -200.364432 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -59.128 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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -627.854581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.854581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.648698 (E_RNA) where: Base-Base interactions energy: -459.434 where: short stacking energy: -180.320 Base-Backbone interact. energy: -0.237 local terms energy: -168.978153 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -60.221 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -615.996629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.996629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.494823 (E_RNA) where: Base-Base interactions energy: -440.180 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.022 local terms energy: -176.292873 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -54.446 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: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -574.335617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.562752 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -162.753 Base-Backbone interact. energy: -0.931 local terms energy: -162.916803 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -44.839 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: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -497.943633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.943633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611082 (E_RNA) where: Base-Base interactions energy: -351.153 where: short stacking energy: -135.578 Base-Backbone interact. energy: -1.144 local terms energy: -147.313834 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -697.082764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.082764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.311255 (E_RNA) where: Base-Base interactions energy: -478.564 where: short stacking energy: -203.069 Base-Backbone interact. energy: 1.865 local terms energy: -220.611797 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -65.826 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -688.159064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.159064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.414852 (E_RNA) where: Base-Base interactions energy: -477.245 where: short stacking energy: -198.112 Base-Backbone interact. energy: -1.406 local terms energy: -209.764689 where: bonds (distance) C4'-P energy: -35.533 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -41.481 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -65.315 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -671.541104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.541104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.621440 (E_RNA) where: Base-Base interactions energy: -474.123 where: short stacking energy: -202.203 Base-Backbone interact. energy: -0.199 local terms energy: -197.299659 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -63.112 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: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -662.307474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.307474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.743143 (E_RNA) where: Base-Base interactions energy: -448.246 where: short stacking energy: -196.738 Base-Backbone interact. energy: -0.631 local terms energy: -213.865720 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -63.039 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -657.131318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.131318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.493086 (E_RNA) where: Base-Base interactions energy: -468.132 where: short stacking energy: -201.412 Base-Backbone interact. energy: -0.244 local terms energy: -189.116463 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -28.893 tors. eta vs tors. theta energy: -63.926 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: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -646.055945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.055945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.161848 (E_RNA) where: Base-Base interactions energy: -458.615 where: short stacking energy: -183.925 Base-Backbone interact. energy: -0.119 local terms energy: -187.427963 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -57.513 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -614.594524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.594524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.046310 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -181.367 Base-Backbone interact. energy: -0.141 local terms energy: -189.363766 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -55.027 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: 413 Temperature: 1.250000 Total energy: -609.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.038067 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -179.540 Base-Backbone interact. energy: -1.207 local terms energy: -174.041784 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -54.467 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -579.998703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.998703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.341594 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -170.629 Base-Backbone interact. energy: 0.269 local terms energy: -165.610887 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -470.363537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.286438 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -123.059 Base-Backbone interact. energy: -0.836 local terms energy: -120.600653 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -718.168869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.168869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.287968 (E_RNA) where: Base-Base interactions energy: -502.714 where: short stacking energy: -220.285 Base-Backbone interact. energy: -0.470 local terms energy: -215.103978 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -694.019758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.019758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.537835 (E_RNA) where: Base-Base interactions energy: -481.337 where: short stacking energy: -201.247 Base-Backbone interact. energy: -2.356 local terms energy: -210.844668 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -63.437 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -675.160339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.160339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.409344 (E_RNA) where: Base-Base interactions energy: -469.368 where: short stacking energy: -191.514 Base-Backbone interact. energy: -0.913 local terms energy: -205.127996 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -58.281 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -656.592490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.592490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.316994 (E_RNA) where: Base-Base interactions energy: -462.130 where: short stacking energy: -189.911 Base-Backbone interact. energy: -0.066 local terms energy: -195.121062 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -55.483 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: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -650.781274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.781274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.070158 (E_RNA) where: Base-Base interactions energy: -469.438 where: short stacking energy: -195.827 Base-Backbone interact. energy: 0.005 local terms energy: -181.637572 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -58.512 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -648.429770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.429770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.891167 (E_RNA) where: Base-Base interactions energy: -454.973 where: short stacking energy: -192.006 Base-Backbone interact. energy: -0.016 local terms energy: -193.902483 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -61.884 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -626.133693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.133693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.971024 (E_RNA) where: Base-Base interactions energy: -443.620 where: short stacking energy: -177.980 Base-Backbone interact. energy: -1.375 local terms energy: -181.975960 where: bonds (distance) C4'-P energy: -35.013 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -54.267 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: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -600.987596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.987596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184157 (E_RNA) where: Base-Base interactions energy: -427.150 where: short stacking energy: -175.136 Base-Backbone interact. energy: -0.171 local terms energy: -173.863526 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -53.848 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: 414 Temperature: 1.300000 Total energy: -597.128941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.128941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159382 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -173.673 Base-Backbone interact. energy: -0.220 local terms energy: -171.874342 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -492.642420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.642420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.693005 (E_RNA) where: Base-Base interactions energy: -349.965 where: short stacking energy: -146.427 Base-Backbone interact. energy: -0.853 local terms energy: -143.874951 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -711.315599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.315599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.479587 (E_RNA) where: Base-Base interactions energy: -498.954 where: short stacking energy: -212.881 Base-Backbone interact. energy: -0.597 local terms energy: -211.927679 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -67.945 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -695.290888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.290888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.570749 (E_RNA) where: Base-Base interactions energy: -481.207 where: short stacking energy: -206.279 Base-Backbone interact. energy: -0.022 local terms energy: -214.341753 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -62.933 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -674.412002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.412002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.767824 (E_RNA) where: Base-Base interactions energy: -472.079 where: short stacking energy: -191.768 Base-Backbone interact. energy: -0.486 local terms energy: -202.202897 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -61.814 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: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -680.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.771031 (E_RNA) where: Base-Base interactions energy: -476.986 where: short stacking energy: -207.469 Base-Backbone interact. energy: -1.974 local terms energy: -201.810408 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -36.490 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -66.227 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: 415 Temperature: 1.100000 Total energy: -634.136001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.136001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.522579 (E_RNA) where: Base-Base interactions energy: -467.258 where: short stacking energy: -191.672 Base-Backbone interact. energy: -0.138 local terms energy: -167.127175 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -55.284 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -642.632200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.632200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.360830 (E_RNA) where: Base-Base interactions energy: -452.823 where: short stacking energy: -182.042 Base-Backbone interact. energy: -0.505 local terms energy: -190.032532 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -39.529 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -53.588 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -636.631529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.631529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979011 (E_RNA) where: Base-Base interactions energy: -439.303 where: short stacking energy: -176.593 Base-Backbone interact. energy: -0.675 local terms energy: -197.000474 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -56.802 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: 415 Temperature: 1.250000 Total energy: -642.201255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.201255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.679298 (E_RNA) where: Base-Base interactions energy: -453.224 where: short stacking energy: -178.142 Base-Backbone interact. energy: -0.929 local terms energy: -188.526513 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -54.529 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -576.272388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.272388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888980 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.505 local terms energy: -167.224799 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -512.508213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.508213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.389997 (E_RNA) where: Base-Base interactions energy: -369.456 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.884 local terms energy: -143.050744 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -34.614 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: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -693.339389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.339389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.815694 (E_RNA) where: Base-Base interactions energy: -491.904 where: short stacking energy: -204.464 Base-Backbone interact. energy: 1.266 local terms energy: -203.177541 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -35.628 flat angles C4'-P-C4' energy: -40.673 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -697.691194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.691194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.774630 (E_RNA) where: Base-Base interactions energy: -487.847 where: short stacking energy: -197.230 Base-Backbone interact. energy: -0.074 local terms energy: -209.853719 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -60.954 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -682.952928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.952928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.400014 (E_RNA) where: Base-Base interactions energy: -470.631 where: short stacking energy: -201.379 Base-Backbone interact. energy: -0.388 local terms energy: -212.381589 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -66.397 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: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -637.345490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.345490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.721362 (E_RNA) where: Base-Base interactions energy: -455.069 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.157 local terms energy: -182.495668 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.473 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -650.327668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.327668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.169260 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -189.953 Base-Backbone interact. energy: -0.011 local terms energy: -187.549114 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -60.559 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: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -639.546913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.546913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.966982 (E_RNA) where: Base-Base interactions energy: -450.817 where: short stacking energy: -190.857 Base-Backbone interact. energy: -0.284 local terms energy: -188.865976 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -36.923 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -64.669 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: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -631.949830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.949830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.825468 (E_RNA) where: Base-Base interactions energy: -450.129 where: short stacking energy: -198.157 Base-Backbone interact. energy: -0.053 local terms energy: -182.643180 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -64.739 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -582.124020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.124020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.401392 (E_RNA) where: Base-Base interactions energy: -410.844 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.192 local terms energy: -171.364933 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -559.316372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.316372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538788 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -155.829 Base-Backbone interact. energy: -0.764 local terms energy: -150.077591 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -38.700 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -540.747532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.747532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956659 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.236 local terms energy: -153.979463 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 3.209 (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: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -707.406844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.406844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.728444 (E_RNA) where: Base-Base interactions energy: -490.325 where: short stacking energy: -206.691 Base-Backbone interact. energy: -0.002 local terms energy: -217.401809 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -65.859 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -693.544155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.544155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.026224 (E_RNA) where: Base-Base interactions energy: -484.673 where: short stacking energy: -208.448 Base-Backbone interact. energy: -0.031 local terms energy: -209.322874 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -67.194 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -691.717890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.717890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.992469 (E_RNA) where: Base-Base interactions energy: -481.029 where: short stacking energy: -200.159 Base-Backbone interact. energy: -0.363 local terms energy: -210.600481 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -63.219 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -652.911736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.911736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.018222 (E_RNA) where: Base-Base interactions energy: -455.859 where: short stacking energy: -183.099 Base-Backbone interact. energy: -0.149 local terms energy: -197.009558 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -59.742 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -640.005390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.005390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.518345 (E_RNA) where: Base-Base interactions energy: -450.320 where: short stacking energy: -183.062 Base-Backbone interact. energy: -0.241 local terms energy: -189.958091 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -60.056 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: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -647.358962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.358962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.713485 (E_RNA) where: Base-Base interactions energy: -458.355 where: short stacking energy: -183.432 Base-Backbone interact. energy: 0.730 local terms energy: -190.088766 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -56.342 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -636.406574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.406574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.787187 (E_RNA) where: Base-Base interactions energy: -449.436 where: short stacking energy: -186.688 Base-Backbone interact. energy: -0.269 local terms energy: -187.081387 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -56.627 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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -584.654866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.654866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.179279 (E_RNA) where: Base-Base interactions energy: -411.229 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.610 local terms energy: -173.340932 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -44.964 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -583.050352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.050352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.915550 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.480 local terms energy: -160.343263 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -54.269 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: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -571.632778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.739203 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.157 local terms energy: -165.985709 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -708.400741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.400741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.863094 (E_RNA) where: Base-Base interactions energy: -489.872 where: short stacking energy: -211.346 Base-Backbone interact. energy: 2.020 local terms energy: -221.011691 where: bonds (distance) C4'-P energy: -37.992 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -68.747 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: 418 Temperature: 0.950000 Total energy: -698.181162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.181162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.346369 (E_RNA) where: Base-Base interactions energy: -489.849 where: short stacking energy: -206.572 Base-Backbone interact. energy: -0.091 local terms energy: -208.406238 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -688.245853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.245853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.520378 (E_RNA) where: Base-Base interactions energy: -493.601 where: short stacking energy: -198.006 Base-Backbone interact. energy: -0.215 local terms energy: -194.703691 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -60.534 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -658.437937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.437937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.531760 (E_RNA) where: Base-Base interactions energy: -468.380 where: short stacking energy: -199.725 Base-Backbone interact. energy: 0.020 local terms energy: -190.171866 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -661.137375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.137375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.362663 (E_RNA) where: Base-Base interactions energy: -462.563 where: short stacking energy: -186.363 Base-Backbone interact. energy: -0.216 local terms energy: -198.584501 where: bonds (distance) C4'-P energy: -37.078 bonds (distance) P-C4' energy: -36.201 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -662.449937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.449937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.657332 (E_RNA) where: Base-Base interactions energy: -473.054 where: short stacking energy: -201.162 Base-Backbone interact. energy: -0.016 local terms energy: -189.587335 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -38.495 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -61.852 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -594.356697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.866539 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.201 local terms energy: -185.263576 where: bonds (distance) C4'-P energy: -33.385 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -618.246552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.246552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.478776 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.017 local terms energy: -176.769701 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -56.397 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -556.977639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847562 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -145.519 Base-Backbone interact. energy: -0.331 local terms energy: -173.192510 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -570.683718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.683718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.193388 (E_RNA) where: Base-Base interactions energy: -402.998 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.126 local terms energy: -168.069196 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -703.198180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.198180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.422653 (E_RNA) where: Base-Base interactions energy: -487.590 where: short stacking energy: -203.690 Base-Backbone interact. energy: 1.725 local terms energy: -217.557968 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -63.673 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -689.017038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.017038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.329192 (E_RNA) where: Base-Base interactions energy: -485.534 where: short stacking energy: -208.560 Base-Backbone interact. energy: -0.052 local terms energy: -203.743139 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -60.868 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -684.689264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.689264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.331500 (E_RNA) where: Base-Base interactions energy: -480.185 where: short stacking energy: -203.250 Base-Backbone interact. energy: -0.005 local terms energy: -205.141110 where: bonds (distance) C4'-P energy: -38.875 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -63.769 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -669.282626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.282626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.584705 (E_RNA) where: Base-Base interactions energy: -467.182 where: short stacking energy: -204.263 Base-Backbone interact. energy: 2.982 local terms energy: -205.384227 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -60.951 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -644.351110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.351110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.425435 (E_RNA) where: Base-Base interactions energy: -455.713 where: short stacking energy: -186.297 Base-Backbone interact. energy: -0.876 local terms energy: -188.835846 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -35.121 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -591.791280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.791280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064773 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -176.558 Base-Backbone interact. energy: -0.121 local terms energy: -169.231754 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -617.513983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.513983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.921254 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -183.189 Base-Backbone interact. energy: -0.378 local terms energy: -187.223982 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -592.409879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.409879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714359 (E_RNA) where: Base-Base interactions energy: -425.883 where: short stacking energy: -154.192 Base-Backbone interact. energy: 0.173 local terms energy: -169.004589 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 2.304 (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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -524.761747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.648399 (E_RNA) where: Base-Base interactions energy: -377.553 where: short stacking energy: -143.871 Base-Backbone interact. energy: -0.139 local terms energy: -148.956409 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -35.048 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -559.675747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.675747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.334023 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.102 local terms energy: -162.701357 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -695.491411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.491411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.780757 (E_RNA) where: Base-Base interactions energy: -495.345 where: short stacking energy: -212.376 Base-Backbone interact. energy: -0.196 local terms energy: -200.239601 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -63.680 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -683.192840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.192840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.535303 (E_RNA) where: Base-Base interactions energy: -483.893 where: short stacking energy: -192.060 Base-Backbone interact. energy: 0.225 local terms energy: -199.868231 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -59.537 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -686.300509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.300509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.517332 (E_RNA) where: Base-Base interactions energy: -483.634 where: short stacking energy: -199.152 Base-Backbone interact. energy: -0.150 local terms energy: -202.733419 where: bonds (distance) C4'-P energy: -36.227 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -57.784 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -677.096223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.096223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.648900 (E_RNA) where: Base-Base interactions energy: -468.534 where: short stacking energy: -194.614 Base-Backbone interact. energy: -0.004 local terms energy: -209.111312 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -66.583 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: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -622.886096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.886096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.390489 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -184.979 Base-Backbone interact. energy: -0.077 local terms energy: -181.517761 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -52.935 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -649.547730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.547730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.842467 (E_RNA) where: Base-Base interactions energy: -457.674 where: short stacking energy: -193.982 Base-Backbone interact. energy: 0.521 local terms energy: -192.689807 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -59.033 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -634.890324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.890324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.012754 (E_RNA) where: Base-Base interactions energy: -450.079 where: short stacking energy: -185.265 Base-Backbone interact. energy: -0.720 local terms energy: -184.213531 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -61.728 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -616.584853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.937133 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.157 local terms energy: -178.280329 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -581.448401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.809915 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -177.499 Base-Backbone interact. energy: -0.011 local terms energy: -158.501661 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -53.221 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -504.262154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047284 (E_RNA) where: Base-Base interactions energy: -359.567 where: short stacking energy: -152.949 Base-Backbone interact. energy: -1.037 local terms energy: -145.442683 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -695.774160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.774160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.936066 (E_RNA) where: Base-Base interactions energy: -483.888 where: short stacking energy: -206.787 Base-Backbone interact. energy: -0.161 local terms energy: -211.887028 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -691.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.257552 (E_RNA) where: Base-Base interactions energy: -487.672 where: short stacking energy: -194.242 Base-Backbone interact. energy: -0.535 local terms energy: -204.049912 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -60.565 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: 421 Temperature: 1.000000 Total energy: -673.184108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.184108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.475272 (E_RNA) where: Base-Base interactions energy: -463.402 where: short stacking energy: -192.564 Base-Backbone interact. energy: -1.261 local terms energy: -208.812258 where: bonds (distance) C4'-P energy: -39.696 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -59.874 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: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -693.109188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.109188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.914160 (E_RNA) where: Base-Base interactions energy: -485.703 where: short stacking energy: -210.009 Base-Backbone interact. energy: 0.001 local terms energy: -208.211940 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -61.185 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -627.857892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.857892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.403627 (E_RNA) where: Base-Base interactions energy: -452.747 where: short stacking energy: -185.843 Base-Backbone interact. energy: -0.787 local terms energy: -174.869218 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -57.072 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: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -629.767400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.767400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.284211 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.425 local terms energy: -198.044574 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -43.279 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.610 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -625.949193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.949193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.282588 (E_RNA) where: Base-Base interactions energy: -451.947 where: short stacking energy: -171.362 Base-Backbone interact. energy: 1.677 local terms energy: -177.011828 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -53.793 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -619.946993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.946993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.002837 (E_RNA) where: Base-Base interactions energy: -449.247 where: short stacking energy: -179.571 Base-Backbone interact. energy: 0.005 local terms energy: -171.760820 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -53.313 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -552.376660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.376660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448416 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.275 local terms energy: -166.007561 where: bonds (distance) C4'-P energy: -33.188 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -518.629011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.629011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.179297 (E_RNA) where: Base-Base interactions energy: -361.823 where: short stacking energy: -152.797 Base-Backbone interact. energy: 0.508 local terms energy: -161.864263 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 4.550 (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: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -712.790138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.790138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.331271 (E_RNA) where: Base-Base interactions energy: -507.008 where: short stacking energy: -205.246 Base-Backbone interact. energy: 0.144 local terms energy: -206.466494 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -695.332860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.332860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.834229 (E_RNA) where: Base-Base interactions energy: -478.932 where: short stacking energy: -202.594 Base-Backbone interact. energy: -0.069 local terms energy: -216.833296 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -35.244 tors. eta vs tors. theta energy: -62.882 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: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -692.281768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.281768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.383832 (E_RNA) where: Base-Base interactions energy: -479.706 where: short stacking energy: -196.612 Base-Backbone interact. energy: 1.463 local terms energy: -214.140971 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -45.867 flat angles P-C4'-P energy: -28.851 tors. eta vs tors. theta energy: -68.075 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -667.879696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.879696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.121566 (E_RNA) where: Base-Base interactions energy: -467.242 where: short stacking energy: -187.196 Base-Backbone interact. energy: -0.282 local terms energy: -200.598069 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -34.615 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -628.863408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.863408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570471 (E_RNA) where: Base-Base interactions energy: -452.550 where: short stacking energy: -180.893 Base-Backbone interact. energy: -0.193 local terms energy: -176.826964 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -54.000 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -633.799257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.799257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.517151 (E_RNA) where: Base-Base interactions energy: -446.096 where: short stacking energy: -190.263 Base-Backbone interact. energy: -0.059 local terms energy: -188.362215 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -58.804 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -626.243757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.243757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.428638 (E_RNA) where: Base-Base interactions energy: -439.084 where: short stacking energy: -177.213 Base-Backbone interact. energy: -0.333 local terms energy: -187.012007 where: bonds (distance) C4'-P energy: -34.478 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -39.753 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -53.562 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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -585.527949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.527949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957000 (E_RNA) where: Base-Base interactions energy: -415.982 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.303 local terms energy: -169.671744 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -596.662933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.662933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.827404 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.179 local terms energy: -175.909167 where: bonds (distance) C4'-P energy: -33.445 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -52.057 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: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -491.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.829082 (E_RNA) where: Base-Base interactions energy: -339.064 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.271 local terms energy: -160.493972 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 8.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -708.904360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.904360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.012042 (E_RNA) where: Base-Base interactions energy: -493.239 where: short stacking energy: -192.645 Base-Backbone interact. energy: -0.165 local terms energy: -215.607893 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -40.132 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -61.069 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -690.794530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.794530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.032558 (E_RNA) where: Base-Base interactions energy: -478.539 where: short stacking energy: -201.177 Base-Backbone interact. energy: -0.059 local terms energy: -212.434731 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -713.125617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.125617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.187853 (E_RNA) where: Base-Base interactions energy: -488.977 where: short stacking energy: -203.107 Base-Backbone interact. energy: -0.060 local terms energy: -224.151218 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -66.872 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: 423 Temperature: 1.050000 Total energy: -676.027073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.027073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.230203 (E_RNA) where: Base-Base interactions energy: -470.216 where: short stacking energy: -197.020 Base-Backbone interact. energy: 0.134 local terms energy: -206.148491 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -42.463 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -642.611571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.611571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.008381 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -184.589 Base-Backbone interact. energy: -0.200 local terms energy: -190.766779 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -38.786 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -55.573 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -653.894438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.894438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.115498 (E_RNA) where: Base-Base interactions energy: -460.779 where: short stacking energy: -194.561 Base-Backbone interact. energy: -0.008 local terms energy: -193.328492 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -59.618 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: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -629.523713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.523713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.160081 (E_RNA) where: Base-Base interactions energy: -453.860 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.097 local terms energy: -176.202588 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -60.640 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: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -608.141085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.141085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.610600 (E_RNA) where: Base-Base interactions energy: -430.832 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.275 local terms energy: -177.503697 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -56.553 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -599.308263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.308263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133435 (E_RNA) where: Base-Base interactions energy: -429.264 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.966 local terms energy: -169.903922 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -52.135 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: 423 Temperature: 1.350000 Total energy: -476.990899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.990899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.745744 (E_RNA) where: Base-Base interactions energy: -325.443 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.319 local terms energy: -157.983458 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -707.685702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.685702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.875382 (E_RNA) where: Base-Base interactions energy: -491.657 where: short stacking energy: -216.777 Base-Backbone interact. energy: -0.007 local terms energy: -216.211810 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -36.813 tors. eta vs tors. theta energy: -68.801 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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -693.731905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.731905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.877774 (E_RNA) where: Base-Base interactions energy: -490.148 where: short stacking energy: -215.110 Base-Backbone interact. energy: -0.008 local terms energy: -203.721320 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -60.801 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: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -683.073403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.073403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.364803 (E_RNA) where: Base-Base interactions energy: -482.446 where: short stacking energy: -209.046 Base-Backbone interact. energy: -0.009 local terms energy: -200.910061 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -68.163 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -656.441241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.441241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.089997 (E_RNA) where: Base-Base interactions energy: -469.257 where: short stacking energy: -184.372 Base-Backbone interact. energy: -0.119 local terms energy: -187.713736 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -57.545 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: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -661.621638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.947891 (E_RNA) where: Base-Base interactions energy: -465.142 where: short stacking energy: -202.670 Base-Backbone interact. energy: -0.482 local terms energy: -196.324236 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -64.479 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -645.332128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.332128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.491682 (E_RNA) where: Base-Base interactions energy: -446.661 where: short stacking energy: -184.931 Base-Backbone interact. energy: -0.377 local terms energy: -198.453910 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -57.217 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -626.913997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.913997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.393095 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -182.237 Base-Backbone interact. energy: -0.092 local terms energy: -186.264398 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -59.358 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -617.490520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.490520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.462866 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -168.671 Base-Backbone interact. energy: 1.252 local terms energy: -182.498257 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -48.735 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -588.187938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.187938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151786 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -164.816 Base-Backbone interact. energy: 1.349 local terms energy: -165.373662 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -50.495 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -486.317043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.317043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.435072 (E_RNA) where: Base-Base interactions energy: -337.958 where: short stacking energy: -130.797 Base-Backbone interact. energy: -0.447 local terms energy: -150.030083 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -712.021255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.021255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.215736 (E_RNA) where: Base-Base interactions energy: -505.832 where: short stacking energy: -209.720 Base-Backbone interact. energy: 0.213 local terms energy: -206.596802 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -41.200 flat angles P-C4'-P energy: -28.000 tors. eta vs tors. theta energy: -61.390 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -683.017031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.017031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.647795 (E_RNA) where: Base-Base interactions energy: -471.980 where: short stacking energy: -203.811 Base-Backbone interact. energy: -0.089 local terms energy: -211.578896 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -58.080 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -671.004639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.004639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.620464 (E_RNA) where: Base-Base interactions energy: -463.605 where: short stacking energy: -197.308 Base-Backbone interact. energy: -0.540 local terms energy: -207.475345 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -60.038 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: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -667.520517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.520517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.593554 (E_RNA) where: Base-Base interactions energy: -473.433 where: short stacking energy: -200.614 Base-Backbone interact. energy: -0.284 local terms energy: -193.876906 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -59.944 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: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -652.375145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.375145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.612281 (E_RNA) where: Base-Base interactions energy: -458.582 where: short stacking energy: -180.495 Base-Backbone interact. energy: -0.126 local terms energy: -193.903716 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -56.883 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -641.580077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.580077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.161949 (E_RNA) where: Base-Base interactions energy: -450.331 where: short stacking energy: -196.035 Base-Backbone interact. energy: -1.220 local terms energy: -190.611586 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -58.964 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -637.676631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.676631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.856903 (E_RNA) where: Base-Base interactions energy: -458.730 where: short stacking energy: -198.395 Base-Backbone interact. energy: 0.130 local terms energy: -179.256757 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -60.479 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -602.294466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.294466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821951 (E_RNA) where: Base-Base interactions energy: -427.370 where: short stacking energy: -172.058 Base-Backbone interact. energy: -0.136 local terms energy: -175.315529 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -46.573 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: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -598.660569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282507 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.312 local terms energy: -174.687762 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -53.048 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -509.933130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.933130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.364567 (E_RNA) where: Base-Base interactions energy: -362.989 where: short stacking energy: -147.220 Base-Backbone interact. energy: -0.665 local terms energy: -148.710890 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -690.637207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.637207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.210130 (E_RNA) where: Base-Base interactions energy: -479.693 where: short stacking energy: -192.820 Base-Backbone interact. energy: -0.642 local terms energy: -210.875081 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -61.289 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: 426 Temperature: 0.950000 Total energy: -698.570943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.570943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.073503 (E_RNA) where: Base-Base interactions energy: -494.045 where: short stacking energy: -216.139 Base-Backbone interact. energy: -0.168 local terms energy: -204.859938 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -665.981672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.981672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.142130 (E_RNA) where: Base-Base interactions energy: -469.985 where: short stacking energy: -191.348 Base-Backbone interact. energy: 1.097 local terms energy: -197.253971 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -37.863 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -62.994 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -664.054056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.054056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.255541 (E_RNA) where: Base-Base interactions energy: -468.802 where: short stacking energy: -201.398 Base-Backbone interact. energy: -0.002 local terms energy: -195.452069 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -684.097736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.097736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.399622 (E_RNA) where: Base-Base interactions energy: -483.699 where: short stacking energy: -211.926 Base-Backbone interact. energy: -0.129 local terms energy: -200.571933 where: bonds (distance) C4'-P energy: -35.356 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -65.110 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: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -620.477159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.477159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.630416 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.965 local terms energy: -183.849964 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -50.118 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -634.263434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.263434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.014437 (E_RNA) where: Base-Base interactions energy: -430.508 where: short stacking energy: -186.564 Base-Backbone interact. energy: -0.069 local terms energy: -204.437526 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -40.059 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -60.592 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: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -572.883431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.883431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744305 (E_RNA) where: Base-Base interactions energy: -404.350 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.222 local terms energy: -169.172265 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -46.716 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -609.038761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.038761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.711772 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -187.293 Base-Backbone interact. energy: -0.267 local terms energy: -179.179480 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -60.429 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: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -485.184650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.184650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638524 (E_RNA) where: Base-Base interactions energy: -352.347 where: short stacking energy: -122.792 Base-Backbone interact. energy: -0.848 local terms energy: -132.443586 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -29.414 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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -686.388149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.388149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.597683 (E_RNA) where: Base-Base interactions energy: -490.543 where: short stacking energy: -204.631 Base-Backbone interact. energy: -0.033 local terms energy: -196.021633 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -35.925 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -58.811 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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -700.472335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.472335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.598021 (E_RNA) where: Base-Base interactions energy: -491.504 where: short stacking energy: -199.736 Base-Backbone interact. energy: 0.479 local terms energy: -209.572581 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -41.436 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -68.270 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -682.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.390141 (E_RNA) where: Base-Base interactions energy: -482.646 where: short stacking energy: -201.448 Base-Backbone interact. energy: -0.009 local terms energy: -200.734815 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -35.789 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -61.064 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -657.676798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.676798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.889391 (E_RNA) where: Base-Base interactions energy: -463.298 where: short stacking energy: -205.404 Base-Backbone interact. energy: 2.334 local terms energy: -196.924832 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -35.279 flat angles C4'-P-C4' energy: -39.334 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -668.256559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.256559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.630134 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -197.495 Base-Backbone interact. energy: -0.438 local terms energy: -189.790216 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -653.206428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.206428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.744084 (E_RNA) where: Base-Base interactions energy: -454.994 where: short stacking energy: -188.282 Base-Backbone interact. energy: 2.153 local terms energy: -200.903261 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -39.662 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -612.657300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.657300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.077763 (E_RNA) where: Base-Base interactions energy: -438.918 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.210 local terms energy: -173.949943 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -54.864 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: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -574.738984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459187 (E_RNA) where: Base-Base interactions energy: -402.228 where: short stacking energy: -161.036 Base-Backbone interact. energy: -0.181 local terms energy: -173.049937 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -44.666 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: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -592.069484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.206269 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -167.855 Base-Backbone interact. energy: 0.850 local terms energy: -160.094705 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -44.655 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: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -500.864259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.864259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053132 (E_RNA) where: Base-Base interactions energy: -358.482 where: short stacking energy: -146.287 Base-Backbone interact. energy: 3.170 local terms energy: -146.740365 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -717.096345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.096345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.677554 (E_RNA) where: Base-Base interactions energy: -506.010 where: short stacking energy: -205.444 Base-Backbone interact. energy: -0.033 local terms energy: -211.634276 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -40.557 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -64.769 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: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -706.469519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.469519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.671088 (E_RNA) where: Base-Base interactions energy: -488.252 where: short stacking energy: -212.255 Base-Backbone interact. energy: -2.405 local terms energy: -216.014007 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -66.545 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -684.873172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.873172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.030448 (E_RNA) where: Base-Base interactions energy: -489.586 where: short stacking energy: -203.064 Base-Backbone interact. energy: -0.595 local terms energy: -194.849231 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -63.310 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: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -666.780161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.780161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.588788 (E_RNA) where: Base-Base interactions energy: -470.708 where: short stacking energy: -198.641 Base-Backbone interact. energy: -0.289 local terms energy: -196.591499 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -60.135 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: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -661.525671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.525671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.810870 (E_RNA) where: Base-Base interactions energy: -464.266 where: short stacking energy: -184.613 Base-Backbone interact. energy: 0.190 local terms energy: -197.734961 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -59.694 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: 428 Temperature: 1.150000 Total energy: -651.039845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.039845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.419779 (E_RNA) where: Base-Base interactions energy: -451.800 where: short stacking energy: -191.880 Base-Backbone interact. energy: -0.141 local terms energy: -199.479351 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -44.563 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -56.023 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -621.743488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.743488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.215583 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -182.212 Base-Backbone interact. energy: -0.214 local terms energy: -182.167665 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -60.086 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -552.293392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.293392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302715 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.471 local terms energy: -151.256998 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -557.522925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847981 (E_RNA) where: Base-Base interactions energy: -376.958 where: short stacking energy: -156.619 Base-Backbone interact. energy: 1.225 local terms energy: -182.114704 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -47.366 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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -479.340182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.340182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050957 (E_RNA) where: Base-Base interactions energy: -343.508 where: short stacking energy: -127.843 Base-Backbone interact. energy: 2.024 local terms energy: -138.567521 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -24.808 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: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -695.909672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.909672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.385790 (E_RNA) where: Base-Base interactions energy: -485.186 where: short stacking energy: -194.496 Base-Backbone interact. energy: -0.229 local terms energy: -210.970011 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -695.765334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.765334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.208590 (E_RNA) where: Base-Base interactions energy: -491.240 where: short stacking energy: -202.346 Base-Backbone interact. energy: -1.263 local terms energy: -203.705382 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -64.326 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: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -682.391116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.391116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.151017 (E_RNA) where: Base-Base interactions energy: -475.548 where: short stacking energy: -206.803 Base-Backbone interact. energy: -0.675 local terms energy: -206.927515 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -60.761 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: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -686.043563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.043563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.300056 (E_RNA) where: Base-Base interactions energy: -480.797 where: short stacking energy: -199.177 Base-Backbone interact. energy: -1.401 local terms energy: -204.101881 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -63.589 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -663.181664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.181664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.845863 (E_RNA) where: Base-Base interactions energy: -465.143 where: short stacking energy: -180.322 Base-Backbone interact. energy: -0.017 local terms energy: -198.686129 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -62.183 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -643.210186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.210186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.776223 (E_RNA) where: Base-Base interactions energy: -448.253 where: short stacking energy: -189.198 Base-Backbone interact. energy: -0.159 local terms energy: -195.363710 where: bonds (distance) C4'-P energy: -35.474 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -40.601 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -62.825 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: 2 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -633.142787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.142787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.131133 (E_RNA) where: Base-Base interactions energy: -449.287 where: short stacking energy: -181.210 Base-Backbone interact. energy: -0.081 local terms energy: -184.763390 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -56.051 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -563.518665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.518665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907390 (E_RNA) where: Base-Base interactions energy: -397.477 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.313 local terms energy: -166.117196 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -36.092 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -556.224548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.770635 (E_RNA) where: Base-Base interactions energy: -385.102 where: short stacking energy: -146.219 Base-Backbone interact. energy: -0.122 local terms energy: -171.546632 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -44.655 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: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -474.367931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.367931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.766901 (E_RNA) where: Base-Base interactions energy: -338.075 where: short stacking energy: -121.505 Base-Backbone interact. energy: -1.857 local terms energy: -135.834687 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -26.570 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -704.807794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.807794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.484136 (E_RNA) where: Base-Base interactions energy: -504.305 where: short stacking energy: -199.755 Base-Backbone interact. energy: -0.188 local terms energy: -201.990890 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -35.906 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -701.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.968728 (E_RNA) where: Base-Base interactions energy: -494.173 where: short stacking energy: -212.879 Base-Backbone interact. energy: -0.204 local terms energy: -207.591107 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -64.942 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -686.538688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.538688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.419011 (E_RNA) where: Base-Base interactions energy: -483.598 where: short stacking energy: -204.475 Base-Backbone interact. energy: -0.008 local terms energy: -203.812949 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -65.260 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -674.098831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.098831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.058605 (E_RNA) where: Base-Base interactions energy: -475.635 where: short stacking energy: -198.519 Base-Backbone interact. energy: -0.034 local terms energy: -199.390528 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -65.444 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: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -661.898995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.898995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.486305 (E_RNA) where: Base-Base interactions energy: -470.674 where: short stacking energy: -196.038 Base-Backbone interact. energy: -0.057 local terms energy: -191.754792 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -36.066 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -62.195 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -659.040509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.040509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.376773 (E_RNA) where: Base-Base interactions energy: -463.148 where: short stacking energy: -192.092 Base-Backbone interact. energy: -0.108 local terms energy: -196.120517 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -627.848465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.848465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.843160 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -169.353 Base-Backbone interact. energy: 0.195 local terms energy: -192.029470 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -43.648 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -57.818 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -556.371812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.371812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.693725 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.783 local terms energy: -151.304108 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -574.787010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.306973 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.542 local terms energy: -174.857288 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -37.424 flat angles C4'-P-C4' energy: -40.286 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -43.011 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: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -486.524719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.524719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677437 (E_RNA) where: Base-Base interactions energy: -347.738 where: short stacking energy: -130.420 Base-Backbone interact. energy: 0.198 local terms energy: -140.138211 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -19.395 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -708.375286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.375286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.579370 (E_RNA) where: Base-Base interactions energy: -496.816 where: short stacking energy: -216.204 Base-Backbone interact. energy: -0.123 local terms energy: -211.640465 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -46.399 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -688.054969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.054969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.418809 (E_RNA) where: Base-Base interactions energy: -476.931 where: short stacking energy: -209.650 Base-Backbone interact. energy: -0.009 local terms energy: -211.478032 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -39.341 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -66.551 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -676.445539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.445539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.950035 (E_RNA) where: Base-Base interactions energy: -468.061 where: short stacking energy: -201.785 Base-Backbone interact. energy: -0.470 local terms energy: -208.419154 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -59.819 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: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -674.018540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.018540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.498781 (E_RNA) where: Base-Base interactions energy: -482.065 where: short stacking energy: -202.368 Base-Backbone interact. energy: -0.701 local terms energy: -191.732665 where: bonds (distance) C4'-P energy: -39.464 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -60.423 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: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -661.774948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.774948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.551120 (E_RNA) where: Base-Base interactions energy: -478.319 where: short stacking energy: -185.454 Base-Backbone interact. energy: -0.867 local terms energy: -183.365013 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -55.232 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -640.675222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.994425 (E_RNA) where: Base-Base interactions energy: -454.236 where: short stacking energy: -190.109 Base-Backbone interact. energy: -0.006 local terms energy: -186.752360 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -612.192669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.192669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.551711 (E_RNA) where: Base-Base interactions energy: -427.485 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.428 local terms energy: -184.638288 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -55.104 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: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -572.052730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.846917 (E_RNA) where: Base-Base interactions energy: -415.589 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.364 local terms energy: -156.893537 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -542.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.551680 (E_RNA) where: Base-Base interactions energy: -366.522 where: short stacking energy: -135.129 Base-Backbone interact. energy: 1.634 local terms energy: -178.663715 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -34.865 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -457.687146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.687146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.966026 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -118.804 Base-Backbone interact. energy: 1.067 local terms energy: -129.301858 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -705.992277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.992277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.466613 (E_RNA) where: Base-Base interactions energy: -502.218 where: short stacking energy: -201.661 Base-Backbone interact. energy: -0.245 local terms energy: -204.003589 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -62.501 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -696.117429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.117429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.270944 (E_RNA) where: Base-Base interactions energy: -469.330 where: short stacking energy: -208.668 Base-Backbone interact. energy: -0.920 local terms energy: -226.020472 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -68.768 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -694.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.725352 (E_RNA) where: Base-Base interactions energy: -487.376 where: short stacking energy: -204.826 Base-Backbone interact. energy: -0.047 local terms energy: -207.302347 where: bonds (distance) C4'-P energy: -39.189 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -63.110 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: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -660.353114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.353114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.128625 (E_RNA) where: Base-Base interactions energy: -460.643 where: short stacking energy: -186.729 Base-Backbone interact. energy: -0.188 local terms energy: -200.297825 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -42.322 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -60.033 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -656.363712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.363712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.717808 (E_RNA) where: Base-Base interactions energy: -456.624 where: short stacking energy: -185.709 Base-Backbone interact. energy: -0.059 local terms energy: -200.034213 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -57.176 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -660.460124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.460124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.844671 (E_RNA) where: Base-Base interactions energy: -470.002 where: short stacking energy: -199.072 Base-Backbone interact. energy: -0.124 local terms energy: -190.719330 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -27.868 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -617.004929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.004929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.775686 (E_RNA) where: Base-Base interactions energy: -440.170 where: short stacking energy: -192.283 Base-Backbone interact. energy: -0.261 local terms energy: -177.345053 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -37.836 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -56.678 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: 432 Temperature: 1.250000 Total energy: -574.223767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.223767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.717608 (E_RNA) where: Base-Base interactions energy: -406.116 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.495 local terms energy: -168.106614 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -44.688 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: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -546.492650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709317 (E_RNA) where: Base-Base interactions energy: -391.869 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.275 local terms energy: -154.564529 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -45.552 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -491.391190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.391190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.562164 (E_RNA) where: Base-Base interactions energy: -340.998 where: short stacking energy: -138.642 Base-Backbone interact. energy: 2.974 local terms energy: -157.538137 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -38.978 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -709.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.212044 (E_RNA) where: Base-Base interactions energy: -494.987 where: short stacking energy: -216.897 Base-Backbone interact. energy: -0.001 local terms energy: -215.223544 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -68.093 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -693.283118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.283118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.506963 (E_RNA) where: Base-Base interactions energy: -489.817 where: short stacking energy: -206.325 Base-Backbone interact. energy: -1.130 local terms energy: -202.559895 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -705.277920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.277920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.543120 (E_RNA) where: Base-Base interactions energy: -487.701 where: short stacking energy: -200.041 Base-Backbone interact. energy: -0.754 local terms energy: -217.088158 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -671.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.889197 (E_RNA) where: Base-Base interactions energy: -473.193 where: short stacking energy: -200.888 Base-Backbone interact. energy: -0.145 local terms energy: -198.551361 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -62.245 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -638.215985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.215985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.744134 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -184.246 Base-Backbone interact. energy: -0.397 local terms energy: -195.594277 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -40.805 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -55.098 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: 433 Temperature: 1.150000 Total energy: -620.786347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.786347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.152191 (E_RNA) where: Base-Base interactions energy: -454.222 where: short stacking energy: -169.286 Base-Backbone interact. energy: -0.316 local terms energy: -166.613895 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -46.776 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -634.075149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.075149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.393976 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -178.402 Base-Backbone interact. energy: -0.064 local terms energy: -193.016907 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -55.425 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: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -574.888389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733483 (E_RNA) where: Base-Base interactions energy: -410.072 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.159 local terms energy: -165.502791 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -540.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828786 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -153.371 Base-Backbone interact. energy: -0.138 local terms energy: -149.132915 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -33.906 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -470.790828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.790828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.032030 (E_RNA) where: Base-Base interactions energy: -331.491 where: short stacking energy: -134.592 Base-Backbone interact. energy: -1.864 local terms energy: -140.677062 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -718.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.838344 (E_RNA) where: Base-Base interactions energy: -508.403 where: short stacking energy: -216.701 Base-Backbone interact. energy: -0.088 local terms energy: -210.347051 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -65.727 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -700.736691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.736691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.073322 (E_RNA) where: Base-Base interactions energy: -503.563 where: short stacking energy: -201.165 Base-Backbone interact. energy: 0.120 local terms energy: -197.629988 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -39.078 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -61.845 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: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -687.333473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.333473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.929276 (E_RNA) where: Base-Base interactions energy: -490.453 where: short stacking energy: -204.492 Base-Backbone interact. energy: -0.181 local terms energy: -197.295226 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -61.652 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -679.761870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.761870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.142755 (E_RNA) where: Base-Base interactions energy: -480.797 where: short stacking energy: -201.956 Base-Backbone interact. energy: -0.341 local terms energy: -199.004038 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -622.529749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.529749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.699910 (E_RNA) where: Base-Base interactions energy: -432.177 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.430 local terms energy: -190.093175 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -50.996 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: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -654.322633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.322633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.731498 (E_RNA) where: Base-Base interactions energy: -470.905 where: short stacking energy: -199.976 Base-Backbone interact. energy: -0.421 local terms energy: -183.405376 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -59.526 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -623.168076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.168076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.372144 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -179.759 Base-Backbone interact. energy: -0.183 local terms energy: -175.898475 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -36.772 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -587.596380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.596380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.528713 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.131 local terms energy: -178.584069 where: bonds (distance) C4'-P energy: -32.492 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -39.748 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -54.790 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -572.823487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.710171 (E_RNA) where: Base-Base interactions energy: -410.502 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.925 local terms energy: -162.283667 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -43.829 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: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -475.839092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.839092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.116798 (E_RNA) where: Base-Base interactions energy: -332.988 where: short stacking energy: -135.647 Base-Backbone interact. energy: 3.060 local terms energy: -148.188906 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -708.154056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.154056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.231694 (E_RNA) where: Base-Base interactions energy: -498.706 where: short stacking energy: -194.345 Base-Backbone interact. energy: -0.623 local terms energy: -208.902581 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -57.654 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: 435 Temperature: 0.950000 Total energy: -707.938133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.938133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.242496 (E_RNA) where: Base-Base interactions energy: -495.869 where: short stacking energy: -218.165 Base-Backbone interact. energy: -0.006 local terms energy: -212.367177 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -690.690472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.690472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.140071 (E_RNA) where: Base-Base interactions energy: -473.728 where: short stacking energy: -201.755 Base-Backbone interact. energy: -0.612 local terms energy: -216.799792 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -62.120 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -669.707063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.707063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.852680 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -194.903 Base-Backbone interact. energy: -0.176 local terms energy: -201.314119 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -58.248 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: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -618.525947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.525947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.961987 (E_RNA) where: Base-Base interactions energy: -428.275 where: short stacking energy: -180.168 Base-Backbone interact. energy: -0.048 local terms energy: -191.638866 where: bonds (distance) C4'-P energy: -34.977 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -42.218 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -656.840610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.840610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.857840 (E_RNA) where: Base-Base interactions energy: -458.406 where: short stacking energy: -195.960 Base-Backbone interact. energy: -0.013 local terms energy: -199.438705 where: bonds (distance) C4'-P energy: -32.976 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -46.315 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -644.204099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.204099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.510959 (E_RNA) where: Base-Base interactions energy: -463.257 where: short stacking energy: -187.969 Base-Backbone interact. energy: -0.876 local terms energy: -180.378129 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -57.235 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: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -562.934577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.934577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.505493 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.534 local terms energy: -168.830810 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -37.303 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -43.494 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -555.053968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.359564 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.429 local terms energy: -156.917068 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.490 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: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -479.389107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.389107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.379545 (E_RNA) where: Base-Base interactions energy: -340.816 where: short stacking energy: -139.103 Base-Backbone interact. energy: -0.699 local terms energy: -144.864732 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 6.990 (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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -707.697827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.697827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.066213 (E_RNA) where: Base-Base interactions energy: -485.169 where: short stacking energy: -214.977 Base-Backbone interact. energy: -0.004 local terms energy: -222.893110 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -45.301 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -66.734 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -712.420532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.420532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.832514 (E_RNA) where: Base-Base interactions energy: -501.159 where: short stacking energy: -205.604 Base-Backbone interact. energy: -0.287 local terms energy: -211.386681 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -66.227 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -697.654362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.654362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.303989 (E_RNA) where: Base-Base interactions energy: -490.108 where: short stacking energy: -207.351 Base-Backbone interact. energy: -0.087 local terms energy: -208.108561 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -62.509 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: 436 Temperature: 1.050000 Total energy: -684.718224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.718224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.545316 (E_RNA) where: Base-Base interactions energy: -478.987 where: short stacking energy: -206.095 Base-Backbone interact. energy: -0.003 local terms energy: -206.555488 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -65.665 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -664.755236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.755236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.066517 (E_RNA) where: Base-Base interactions energy: -471.027 where: short stacking energy: -193.000 Base-Backbone interact. energy: -0.273 local terms energy: -193.766639 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -61.185 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -628.894764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.894764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.227787 (E_RNA) where: Base-Base interactions energy: -444.807 where: short stacking energy: -177.785 Base-Backbone interact. energy: -0.338 local terms energy: -184.082806 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.225 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -613.426947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.426947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.354236 (E_RNA) where: Base-Base interactions energy: -422.873 where: short stacking energy: -176.144 Base-Backbone interact. energy: -0.053 local terms energy: -191.428006 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -56.295 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: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -561.673899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.454115 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.219 local terms energy: -166.060153 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -576.918056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.918056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.406128 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.130 local terms energy: -153.710525 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -461.039234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.039234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.682239 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -125.760 Base-Backbone interact. energy: -0.274 local terms energy: -140.096168 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -714.847875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.847875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.357587 (E_RNA) where: Base-Base interactions energy: -509.186 where: short stacking energy: -214.031 Base-Backbone interact. energy: -0.130 local terms energy: -206.040890 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -62.315 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -701.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.104871 (E_RNA) where: Base-Base interactions energy: -483.972 where: short stacking energy: -201.485 Base-Backbone interact. energy: -0.001 local terms energy: -218.131693 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -687.642679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.642679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.033017 (E_RNA) where: Base-Base interactions energy: -486.512 where: short stacking energy: -193.937 Base-Backbone interact. energy: -0.289 local terms energy: -201.232341 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -61.939 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: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -661.739974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.739974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.469353 (E_RNA) where: Base-Base interactions energy: -462.583 where: short stacking energy: -200.452 Base-Backbone interact. energy: -0.010 local terms energy: -199.876213 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -64.490 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -669.208116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.208116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.840696 (E_RNA) where: Base-Base interactions energy: -470.720 where: short stacking energy: -190.312 Base-Backbone interact. energy: -0.100 local terms energy: -199.020209 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -648.607858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.607858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.338395 (E_RNA) where: Base-Base interactions energy: -462.145 where: short stacking energy: -184.200 Base-Backbone interact. energy: -0.076 local terms energy: -187.117805 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -58.267 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -592.182156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.182156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.615094 (E_RNA) where: Base-Base interactions energy: -421.486 where: short stacking energy: -172.820 Base-Backbone interact. energy: -0.341 local terms energy: -170.788676 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -568.106070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450041 (E_RNA) where: Base-Base interactions energy: -415.553 where: short stacking energy: -159.321 Base-Backbone interact. energy: 2.964 local terms energy: -155.860642 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -43.107 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -544.452986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.452986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845973 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.405 local terms energy: -162.065343 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -448.414824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.414824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977956 (E_RNA) where: Base-Base interactions energy: -313.650 where: short stacking energy: -126.949 Base-Backbone interact. energy: -0.334 local terms energy: -141.993934 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -703.912391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.980036 (E_RNA) where: Base-Base interactions energy: -491.857 where: short stacking energy: -199.813 Base-Backbone interact. energy: -0.040 local terms energy: -212.082394 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -62.191 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: 438 Temperature: 0.950000 Total energy: -711.323466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.323466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.803261 (E_RNA) where: Base-Base interactions energy: -498.341 where: short stacking energy: -208.919 Base-Backbone interact. energy: -0.109 local terms energy: -213.353371 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -65.137 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -678.400424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.400424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.869356 (E_RNA) where: Base-Base interactions energy: -476.363 where: short stacking energy: -193.994 Base-Backbone interact. energy: -0.052 local terms energy: -202.454414 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -43.373 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -65.411 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -676.538613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.538613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.880908 (E_RNA) where: Base-Base interactions energy: -467.872 where: short stacking energy: -196.284 Base-Backbone interact. energy: 0.467 local terms energy: -209.475540 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -61.645 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -648.556867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.556867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.073327 (E_RNA) where: Base-Base interactions energy: -471.507 where: short stacking energy: -185.799 Base-Backbone interact. energy: -1.198 local terms energy: -176.368478 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -59.422 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -656.579341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.579341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.113754 (E_RNA) where: Base-Base interactions energy: -463.346 where: short stacking energy: -190.706 Base-Backbone interact. energy: -0.151 local terms energy: -193.616242 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -43.264 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -59.260 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -590.421017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.768481 (E_RNA) where: Base-Base interactions energy: -403.666 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.734 local terms energy: -186.369270 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -53.765 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -589.941024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.941024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.470403 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -168.974 Base-Backbone interact. energy: 0.445 local terms energy: -171.558303 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -52.865 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -560.982818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.982818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915978 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.606 local terms energy: -163.183640 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -437.236885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.236885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.372686 (E_RNA) where: Base-Base interactions energy: -317.109 where: short stacking energy: -125.181 Base-Backbone interact. energy: -0.816 local terms energy: -127.447787 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -707.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.576789 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -195.921 Base-Backbone interact. energy: -2.708 local terms energy: -207.806120 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -36.766 flat angles P-C4'-P energy: -29.709 tors. eta vs tors. theta energy: -65.999 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: 439 Temperature: 0.950000 Total energy: -718.330304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.330304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.908205 (E_RNA) where: Base-Base interactions energy: -503.168 where: short stacking energy: -221.288 Base-Backbone interact. energy: -0.001 local terms energy: -215.738554 where: bonds (distance) C4'-P energy: -35.683 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -44.317 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -65.738 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -680.364603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.364603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.029350 (E_RNA) where: Base-Base interactions energy: -474.240 where: short stacking energy: -198.435 Base-Backbone interact. energy: -0.009 local terms energy: -206.780390 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -62.104 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: 3 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -685.332126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.332126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.401587 (E_RNA) where: Base-Base interactions energy: -471.497 where: short stacking energy: -191.597 Base-Backbone interact. energy: -0.002 local terms energy: -213.902718 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -37.072 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -665.487495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.487495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.933622 (E_RNA) where: Base-Base interactions energy: -473.327 where: short stacking energy: -198.498 Base-Backbone interact. energy: 0.949 local terms energy: -193.555315 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -56.152 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -655.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.260940 (E_RNA) where: Base-Base interactions energy: -463.105 where: short stacking energy: -195.579 Base-Backbone interact. energy: -0.319 local terms energy: -192.837677 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -62.576 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: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -587.060766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.538592 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -169.278 Base-Backbone interact. energy: -0.291 local terms energy: -169.368205 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -586.372833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872640 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.531 local terms energy: -158.760979 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -48.239 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -586.792516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.792516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.925370 (E_RNA) where: Base-Base interactions energy: -419.087 where: short stacking energy: -166.310 Base-Backbone interact. energy: 0.232 local terms energy: -169.071221 where: bonds (distance) C4'-P energy: -33.430 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -49.991 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: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -447.461618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.799852 (E_RNA) where: Base-Base interactions energy: -318.980 where: short stacking energy: -131.209 Base-Backbone interact. energy: 2.088 local terms energy: -142.907344 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 12.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -708.166259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.166259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.479124 (E_RNA) where: Base-Base interactions energy: -489.012 where: short stacking energy: -215.405 Base-Backbone interact. energy: -0.355 local terms energy: -219.112047 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -65.690 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: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -714.710521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.710521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.991136 (E_RNA) where: Base-Base interactions energy: -505.551 where: short stacking energy: -210.677 Base-Backbone interact. energy: 0.881 local terms energy: -210.320426 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -62.259 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -677.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.304192 (E_RNA) where: Base-Base interactions energy: -478.109 where: short stacking energy: -193.055 Base-Backbone interact. energy: 0.305 local terms energy: -199.500068 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -660.286095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.286095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.552762 (E_RNA) where: Base-Base interactions energy: -466.687 where: short stacking energy: -194.342 Base-Backbone interact. energy: -0.185 local terms energy: -193.680534 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -58.884 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -653.848430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.848430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.501033 (E_RNA) where: Base-Base interactions energy: -458.205 where: short stacking energy: -182.660 Base-Backbone interact. energy: -0.340 local terms energy: -195.956652 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -62.065 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: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -636.189796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.189796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.826074 (E_RNA) where: Base-Base interactions energy: -456.189 where: short stacking energy: -190.479 Base-Backbone interact. energy: -0.395 local terms energy: -180.242437 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -607.944583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754593 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -183.482 Base-Backbone interact. energy: -0.066 local terms energy: -177.033297 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -36.570 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -53.994 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -558.450555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.450555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856232 (E_RNA) where: Base-Base interactions energy: -398.625 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.439 local terms energy: -159.791921 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -606.272669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.272669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991275 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.928 local terms energy: -183.288020 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -42.524 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -429.144630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.144630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.693784 (E_RNA) where: Base-Base interactions energy: -293.442 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.415 local terms energy: -148.836424 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.413 Dist. restrs. and SS energy: 13.549 (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: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -709.245094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.245094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.883722 (E_RNA) where: Base-Base interactions energy: -493.596 where: short stacking energy: -196.439 Base-Backbone interact. energy: -0.063 local terms energy: -216.224938 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -37.105 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -65.990 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: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -701.476467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.476467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.207890 (E_RNA) where: Base-Base interactions energy: -494.216 where: short stacking energy: -210.189 Base-Backbone interact. energy: -0.013 local terms energy: -207.978996 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -64.642 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: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -679.891270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.891270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.429202 (E_RNA) where: Base-Base interactions energy: -470.957 where: short stacking energy: -197.496 Base-Backbone interact. energy: -0.030 local terms energy: -209.442483 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -670.486575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.486575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.857695 (E_RNA) where: Base-Base interactions energy: -480.696 where: short stacking energy: -192.452 Base-Backbone interact. energy: 0.320 local terms energy: -190.481426 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -55.171 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -654.725907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.725907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.809804 (E_RNA) where: Base-Base interactions energy: -455.268 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.708 local terms energy: -199.833779 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -55.712 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -623.957393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.957393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.173137 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.558 local terms energy: -192.964669 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -29.724 tors. eta vs tors. theta energy: -55.076 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: 7, replica: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -633.555030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.555030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.142620 (E_RNA) where: Base-Base interactions energy: -454.291 where: short stacking energy: -182.678 Base-Backbone interact. energy: -0.295 local terms energy: -179.557011 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -61.489 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: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -620.474101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.474101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.044925 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -179.149 Base-Backbone interact. energy: -0.132 local terms energy: -182.630699 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -56.156 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -530.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989868 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.352 local terms energy: -155.406956 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -31.193 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: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -443.649317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.649317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.733852 (E_RNA) where: Base-Base interactions energy: -313.674 where: short stacking energy: -111.954 Base-Backbone interact. energy: 2.185 local terms energy: -141.245055 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 9.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -704.647504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.647504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.118684 (E_RNA) where: Base-Base interactions energy: -484.542 where: short stacking energy: -207.638 Base-Backbone interact. energy: -0.082 local terms energy: -220.494254 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -65.323 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -697.366518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.366518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.489067 (E_RNA) where: Base-Base interactions energy: -489.405 where: short stacking energy: -199.309 Base-Backbone interact. energy: -0.011 local terms energy: -208.073200 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -66.605 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: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -685.985902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.985902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.209959 (E_RNA) where: Base-Base interactions energy: -485.808 where: short stacking energy: -196.414 Base-Backbone interact. energy: -0.549 local terms energy: -199.852414 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -62.543 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -681.555495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.555495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.913736 (E_RNA) where: Base-Base interactions energy: -468.559 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.053 local terms energy: -214.302043 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -44.897 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -63.244 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -643.417544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.417544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.022405 (E_RNA) where: Base-Base interactions energy: -454.810 where: short stacking energy: -193.268 Base-Backbone interact. energy: -0.339 local terms energy: -188.873474 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -60.114 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: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -637.385535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.385535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.982779 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -186.998 Base-Backbone interact. energy: 0.929 local terms energy: -185.453084 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -55.704 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -634.490586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.490586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.133323 (E_RNA) where: Base-Base interactions energy: -453.856 where: short stacking energy: -184.088 Base-Backbone interact. energy: 2.328 local terms energy: -184.605213 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -53.864 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -586.515722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253184 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -180.353 Base-Backbone interact. energy: -0.328 local terms energy: -154.787355 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.317 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -545.153227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.153227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.702731 (E_RNA) where: Base-Base interactions energy: -381.949 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.533 local terms energy: -163.220941 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -448.463929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.463929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.342123 (E_RNA) where: Base-Base interactions energy: -322.944 where: short stacking energy: -127.900 Base-Backbone interact. energy: 0.831 local terms energy: -141.229727 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 14.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -695.425973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.425973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.703289 (E_RNA) where: Base-Base interactions energy: -497.747 where: short stacking energy: -201.945 Base-Backbone interact. energy: -0.193 local terms energy: -197.762902 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -692.526370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.526370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.885509 (E_RNA) where: Base-Base interactions energy: -497.627 where: short stacking energy: -200.270 Base-Backbone interact. energy: -0.020 local terms energy: -195.238720 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -59.663 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: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -683.265768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.265768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.536987 (E_RNA) where: Base-Base interactions energy: -487.791 where: short stacking energy: -203.072 Base-Backbone interact. energy: 1.406 local terms energy: -197.151760 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -39.127 flat angles P-C4'-P energy: -28.759 tors. eta vs tors. theta energy: -63.762 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -685.526229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.526229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.781642 (E_RNA) where: Base-Base interactions energy: -481.682 where: short stacking energy: -184.176 Base-Backbone interact. energy: -0.274 local terms energy: -203.825598 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -648.945989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.945989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.753835 (E_RNA) where: Base-Base interactions energy: -457.544 where: short stacking energy: -191.380 Base-Backbone interact. energy: -0.788 local terms energy: -191.422499 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -55.620 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -657.919001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.919001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.056176 (E_RNA) where: Base-Base interactions energy: -469.747 where: short stacking energy: -193.991 Base-Backbone interact. energy: -0.313 local terms energy: -187.996411 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -35.332 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -636.652816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.652816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.831152 (E_RNA) where: Base-Base interactions energy: -442.885 where: short stacking energy: -176.572 Base-Backbone interact. energy: -0.176 local terms energy: -194.769571 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -573.154339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743538 (E_RNA) where: Base-Base interactions energy: -416.611 where: short stacking energy: -168.607 Base-Backbone interact. energy: 1.098 local terms energy: -158.230565 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -52.015 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: 443 Temperature: 1.300000 Total energy: -606.890764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.890764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.074687 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -183.452 Base-Backbone interact. energy: -0.000 local terms energy: -164.946443 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -51.983 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: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -443.826784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.806313 (E_RNA) where: Base-Base interactions energy: -328.179 where: short stacking energy: -132.675 Base-Backbone interact. energy: 4.136 local terms energy: -124.763108 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -701.661035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.661035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.924622 (E_RNA) where: Base-Base interactions energy: -492.306 where: short stacking energy: -200.010 Base-Backbone interact. energy: -0.204 local terms energy: -209.414809 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -59.207 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: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -685.434543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.434543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.623205 (E_RNA) where: Base-Base interactions energy: -478.552 where: short stacking energy: -199.593 Base-Backbone interact. energy: -2.183 local terms energy: -204.887846 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -35.827 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -61.776 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: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -670.979660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.979660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.245809 (E_RNA) where: Base-Base interactions energy: -470.925 where: short stacking energy: -201.225 Base-Backbone interact. energy: -0.031 local terms energy: -200.290200 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -62.345 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -685.792931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.792931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.116896 (E_RNA) where: Base-Base interactions energy: -478.635 where: short stacking energy: -199.426 Base-Backbone interact. energy: 0.461 local terms energy: -207.943221 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -38.571 flat angles C4'-P-C4' energy: -38.308 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -63.296 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -666.730131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.730131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.982171 (E_RNA) where: Base-Base interactions energy: -473.607 where: short stacking energy: -193.272 Base-Backbone interact. energy: -0.116 local terms energy: -193.259430 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -60.417 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -631.795882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.795882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.957406 (E_RNA) where: Base-Base interactions energy: -440.727 where: short stacking energy: -180.253 Base-Backbone interact. energy: -0.730 local terms energy: -190.499830 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -55.223 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -623.569675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.569675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.577816 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.101 local terms energy: -188.820646 where: bonds (distance) C4'-P energy: -33.447 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -56.357 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -597.434485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.971386 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.616 local terms energy: -178.895875 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -600.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.022835 (E_RNA) where: Base-Base interactions energy: -453.310 where: short stacking energy: -172.974 Base-Backbone interact. energy: 2.069 local terms energy: -149.781773 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -44.585 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -445.581016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.581016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.147574 (E_RNA) where: Base-Base interactions energy: -310.615 where: short stacking energy: -122.790 Base-Backbone interact. energy: -1.021 local terms energy: -138.510779 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -701.898480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.898480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.416836 (E_RNA) where: Base-Base interactions energy: -498.713 where: short stacking energy: -204.132 Base-Backbone interact. energy: 0.898 local terms energy: -204.601568 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -36.307 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -64.573 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -676.332285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.332285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.444750 (E_RNA) where: Base-Base interactions energy: -474.959 where: short stacking energy: -198.400 Base-Backbone interact. energy: -0.019 local terms energy: -201.466382 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -61.150 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: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -680.694703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.694703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.982032 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -192.717 Base-Backbone interact. energy: -1.288 local terms energy: -208.736503 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -36.001 flat angles C4'-P-C4' energy: -41.808 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -62.255 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: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -669.332184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.332184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.620947 (E_RNA) where: Base-Base interactions energy: -478.679 where: short stacking energy: -183.828 Base-Backbone interact. energy: 0.077 local terms energy: -191.019274 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -56.973 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -664.549786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.549786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.983573 (E_RNA) where: Base-Base interactions energy: -478.047 where: short stacking energy: -202.671 Base-Backbone interact. energy: -0.030 local terms energy: -186.906662 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -40.534 flat angles P-C4'-P energy: -29.005 tors. eta vs tors. theta energy: -60.984 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -629.805375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.805375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.876872 (E_RNA) where: Base-Base interactions energy: -455.651 where: short stacking energy: -173.983 Base-Backbone interact. energy: -0.759 local terms energy: -173.466253 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -42.045 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -50.728 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -615.969781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.969781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.263606 (E_RNA) where: Base-Base interactions energy: -441.637 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.246 local terms energy: -174.379994 where: bonds (distance) C4'-P energy: -39.449 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -609.666763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.666763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.171285 (E_RNA) where: Base-Base interactions energy: -433.895 where: short stacking energy: -173.563 Base-Backbone interact. energy: 0.432 local terms energy: -176.708781 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -554.253017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.253017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261950 (E_RNA) where: Base-Base interactions energy: -389.272 where: short stacking energy: -158.593 Base-Backbone interact. energy: 0.904 local terms energy: -166.893554 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -47.699 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -457.669046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.669046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.861597 (E_RNA) where: Base-Base interactions energy: -333.472 where: short stacking energy: -132.366 Base-Backbone interact. energy: 0.183 local terms energy: -128.572777 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 4.193 (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: 446 Temperature: 0.900000 Total energy: -693.447885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.447885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.127059 (E_RNA) where: Base-Base interactions energy: -479.455 where: short stacking energy: -201.892 Base-Backbone interact. energy: -0.458 local terms energy: -214.213861 where: bonds (distance) C4'-P energy: -35.986 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -64.230 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: 446 Temperature: 0.950000 Total energy: -696.534276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.534276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.798371 (E_RNA) where: Base-Base interactions energy: -487.795 where: short stacking energy: -202.716 Base-Backbone interact. energy: -0.226 local terms energy: -208.777588 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -683.163599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.163599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.586811 (E_RNA) where: Base-Base interactions energy: -475.165 where: short stacking energy: -196.372 Base-Backbone interact. energy: -0.215 local terms energy: -208.207483 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -41.944 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -64.173 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: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -661.163089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.163089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.435175 (E_RNA) where: Base-Base interactions energy: -464.401 where: short stacking energy: -178.040 Base-Backbone interact. energy: -0.045 local terms energy: -196.988815 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -39.540 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -663.757112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.757112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.149815 (E_RNA) where: Base-Base interactions energy: -485.138 where: short stacking energy: -189.026 Base-Backbone interact. energy: 0.053 local terms energy: -179.064901 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -61.778 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -667.166429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.166429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.862100 (E_RNA) where: Base-Base interactions energy: -493.899 where: short stacking energy: -202.802 Base-Backbone interact. energy: -0.010 local terms energy: -173.953434 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -60.963 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: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -631.709631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.709631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.149527 (E_RNA) where: Base-Base interactions energy: -453.672 where: short stacking energy: -187.341 Base-Backbone interact. energy: -0.100 local terms energy: -178.377047 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -58.254 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: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -610.985238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.351082 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.195 local terms energy: -180.136682 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -51.985 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: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -576.009518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.490892 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -170.662 Base-Backbone interact. energy: 0.738 local terms energy: -145.833877 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -51.346 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: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -494.525814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.647736 (E_RNA) where: Base-Base interactions energy: -346.494 where: short stacking energy: -137.832 Base-Backbone interact. energy: -1.420 local terms energy: -154.733767 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 8.122 (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: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -707.757081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.757081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.066356 (E_RNA) where: Base-Base interactions energy: -494.026 where: short stacking energy: -198.004 Base-Backbone interact. energy: -0.435 local terms energy: -213.604965 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.662 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -711.379805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.379805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.804693 (E_RNA) where: Base-Base interactions energy: -498.565 where: short stacking energy: -205.423 Base-Backbone interact. energy: -0.102 local terms energy: -213.138490 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -68.245 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -699.389522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.389522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.034503 (E_RNA) where: Base-Base interactions energy: -489.277 where: short stacking energy: -208.617 Base-Backbone interact. energy: -0.292 local terms energy: -210.465721 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -66.515 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: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -668.039584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.039584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.522212 (E_RNA) where: Base-Base interactions energy: -475.907 where: short stacking energy: -193.195 Base-Backbone interact. energy: -0.178 local terms energy: -192.436897 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -59.184 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -677.546772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.546772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.092096 (E_RNA) where: Base-Base interactions energy: -484.535 where: short stacking energy: -204.023 Base-Backbone interact. energy: 0.311 local terms energy: -193.867731 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -648.321994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.321994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.776235 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -185.208 Base-Backbone interact. energy: -0.132 local terms energy: -190.875713 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -41.125 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -56.917 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: 447 Temperature: 1.200000 Total energy: -657.018288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.018288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.557282 (E_RNA) where: Base-Base interactions energy: -466.820 where: short stacking energy: -200.695 Base-Backbone interact. energy: 0.302 local terms energy: -191.039826 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -34.899 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -65.008 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -607.607534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.607534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.070584 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -167.911 Base-Backbone interact. energy: 0.296 local terms energy: -174.821974 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -51.889 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -587.244728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.692921 (E_RNA) where: Base-Base interactions energy: -424.474 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.319 local terms energy: -162.899220 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.500 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: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -478.379157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.379157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.191742 (E_RNA) where: Base-Base interactions energy: -346.729 where: short stacking energy: -139.140 Base-Backbone interact. energy: 2.243 local terms energy: -142.706409 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 8.813 (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: 448 Temperature: 0.900000 Total energy: -711.727663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.727663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.849529 (E_RNA) where: Base-Base interactions energy: -490.698 where: short stacking energy: -204.080 Base-Backbone interact. energy: -0.593 local terms energy: -220.558362 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -65.107 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: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -691.495330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.495330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.278410 (E_RNA) where: Base-Base interactions energy: -482.665 where: short stacking energy: -208.755 Base-Backbone interact. energy: -0.041 local terms energy: -209.571881 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -64.172 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -679.937616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.937616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.535579 (E_RNA) where: Base-Base interactions energy: -482.182 where: short stacking energy: -197.366 Base-Backbone interact. energy: -0.568 local terms energy: -197.785668 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -64.309 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -656.426753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.426753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.580859 (E_RNA) where: Base-Base interactions energy: -469.926 where: short stacking energy: -183.764 Base-Backbone interact. energy: -0.338 local terms energy: -186.316526 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -62.423 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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -658.299335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.299335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.543324 (E_RNA) where: Base-Base interactions energy: -478.088 where: short stacking energy: -194.081 Base-Backbone interact. energy: -0.214 local terms energy: -180.240572 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -655.690790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.690790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.793172 (E_RNA) where: Base-Base interactions energy: -460.781 where: short stacking energy: -199.524 Base-Backbone interact. energy: -0.092 local terms energy: -194.919843 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -58.772 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: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -627.978935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.978935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.898091 (E_RNA) where: Base-Base interactions energy: -442.398 where: short stacking energy: -186.651 Base-Backbone interact. energy: -0.094 local terms energy: -186.406603 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -576.588236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.882089 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.785 local terms energy: -173.469113 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: 2.294 (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: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -582.029637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379432 (E_RNA) where: Base-Base interactions energy: -414.084 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.108 local terms energy: -168.187653 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -54.588 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: 448 Temperature: 1.350000 Total energy: -445.685759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.685759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.997465 (E_RNA) where: Base-Base interactions energy: -313.181 where: short stacking energy: -126.124 Base-Backbone interact. energy: -1.218 local terms energy: -139.598991 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 8.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -712.112436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.112436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.504786 (E_RNA) where: Base-Base interactions energy: -493.710 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.755 local terms energy: -218.040102 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -63.272 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -685.766259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.766259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.128821 (E_RNA) where: Base-Base interactions energy: -469.189 where: short stacking energy: -192.211 Base-Backbone interact. energy: -1.078 local terms energy: -215.862263 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -665.249090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.249090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.657708 (E_RNA) where: Base-Base interactions energy: -464.897 where: short stacking energy: -204.689 Base-Backbone interact. energy: -0.142 local terms energy: -200.618708 where: bonds (distance) C4'-P energy: -35.226 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -671.163070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.163070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.256792 (E_RNA) where: Base-Base interactions energy: -479.302 where: short stacking energy: -194.301 Base-Backbone interact. energy: -0.655 local terms energy: -191.299383 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -56.720 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -658.016932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.016932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.162354 (E_RNA) where: Base-Base interactions energy: -464.336 where: short stacking energy: -184.106 Base-Backbone interact. energy: -1.421 local terms energy: -193.405310 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -36.720 flat angles C4'-P-C4' energy: -39.747 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -61.461 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: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -644.672548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.672548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.006592 (E_RNA) where: Base-Base interactions energy: -459.352 where: short stacking energy: -180.784 Base-Backbone interact. energy: -0.296 local terms energy: -185.359214 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -39.016 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -54.712 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -615.617526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.617526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.899171 (E_RNA) where: Base-Base interactions energy: -441.699 where: short stacking energy: -180.921 Base-Backbone interact. energy: -0.191 local terms energy: -174.009169 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -54.907 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -622.607093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.607093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.007667 (E_RNA) where: Base-Base interactions energy: -437.159 where: short stacking energy: -182.740 Base-Backbone interact. energy: -0.812 local terms energy: -185.036994 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -37.961 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -608.059128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.972036 (E_RNA) where: Base-Base interactions energy: -435.896 where: short stacking energy: -183.209 Base-Backbone interact. energy: 0.780 local terms energy: -173.856295 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -487.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200112 (E_RNA) where: Base-Base interactions energy: -345.600 where: short stacking energy: -138.227 Base-Backbone interact. energy: 0.030 local terms energy: -146.630001 where: bonds (distance) C4'-P energy: -32.569 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 5.028 (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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -716.353881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.353881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.804557 (E_RNA) where: Base-Base interactions energy: -511.538 where: short stacking energy: -200.977 Base-Backbone interact. energy: -0.978 local terms energy: -204.288810 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -62.542 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -707.231983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.231983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.526942 (E_RNA) where: Base-Base interactions energy: -485.094 where: short stacking energy: -204.514 Base-Backbone interact. energy: -0.245 local terms energy: -222.188064 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -69.050 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: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -690.411371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.411371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.902032 (E_RNA) where: Base-Base interactions energy: -493.363 where: short stacking energy: -199.240 Base-Backbone interact. energy: -0.097 local terms energy: -197.441549 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -61.909 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: 4, replica: 8 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -660.147428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.147428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.330213 (E_RNA) where: Base-Base interactions energy: -468.427 where: short stacking energy: -197.142 Base-Backbone interact. energy: -0.052 local terms energy: -191.851236 where: bonds (distance) C4'-P energy: -34.499 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -64.104 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -641.408082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.408082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.607664 (E_RNA) where: Base-Base interactions energy: -455.024 where: short stacking energy: -185.554 Base-Backbone interact. energy: -0.751 local terms energy: -185.832644 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -648.281443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.281443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.449026 (E_RNA) where: Base-Base interactions energy: -468.729 where: short stacking energy: -183.645 Base-Backbone interact. energy: -1.486 local terms energy: -178.233250 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -40.537 flat angles P-C4'-P energy: -29.272 tors. eta vs tors. theta energy: -55.585 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: 450 Temperature: 1.200000 Total energy: -630.535292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.535292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.168787 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -178.138 Base-Backbone interact. energy: -0.507 local terms energy: -196.750700 where: bonds (distance) C4'-P energy: -36.608 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -54.383 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -597.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.187910 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.048 local terms energy: -172.477274 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -589.529822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.529822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.901125 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.583 local terms energy: -183.254143 where: bonds (distance) C4'-P energy: -34.815 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.843 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: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -493.636712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.636712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.648564 (E_RNA) where: Base-Base interactions energy: -348.113 where: short stacking energy: -134.680 Base-Backbone interact. energy: -0.477 local terms energy: -149.057797 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -714.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.727976 (E_RNA) where: Base-Base interactions energy: -500.277 where: short stacking energy: -216.470 Base-Backbone interact. energy: -0.262 local terms energy: -214.189067 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -63.228 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -701.340532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.340532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.067641 (E_RNA) where: Base-Base interactions energy: -494.344 where: short stacking energy: -216.246 Base-Backbone interact. energy: -0.022 local terms energy: -207.701352 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -65.662 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -700.543407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.543407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.624499 (E_RNA) where: Base-Base interactions energy: -491.862 where: short stacking energy: -200.241 Base-Backbone interact. energy: -0.381 local terms energy: -208.382098 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -37.849 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -64.070 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: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -647.620125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.620125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.798397 (E_RNA) where: Base-Base interactions energy: -460.739 where: short stacking energy: -187.490 Base-Backbone interact. energy: -0.062 local terms energy: -186.997240 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -55.591 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -635.656950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.656950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.005438 (E_RNA) where: Base-Base interactions energy: -447.700 where: short stacking energy: -179.287 Base-Backbone interact. energy: -0.210 local terms energy: -188.094736 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -58.376 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -641.933364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.933364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.075409 (E_RNA) where: Base-Base interactions energy: -449.468 where: short stacking energy: -189.270 Base-Backbone interact. energy: -0.511 local terms energy: -192.096459 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -55.393 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: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -626.355536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.355536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.574085 (E_RNA) where: Base-Base interactions energy: -447.408 where: short stacking energy: -174.818 Base-Backbone interact. energy: -0.280 local terms energy: -178.886897 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -55.965 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -634.600235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.600235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.348685 (E_RNA) where: Base-Base interactions energy: -455.022 where: short stacking energy: -181.986 Base-Backbone interact. energy: -0.226 local terms energy: -180.100279 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -60.260 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -558.698929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.698929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.883993 (E_RNA) where: Base-Base interactions energy: -398.926 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.143 local terms energy: -159.815344 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -474.318842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.318842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.979828 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.704 local terms energy: -150.383555 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -702.203260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.203260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.359879 (E_RNA) where: Base-Base interactions energy: -489.835 where: short stacking energy: -212.528 Base-Backbone interact. energy: -0.021 local terms energy: -212.504271 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -68.231 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -692.136311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.136311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.671500 (E_RNA) where: Base-Base interactions energy: -485.913 where: short stacking energy: -193.107 Base-Backbone interact. energy: -0.302 local terms energy: -206.456277 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -660.852974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.852974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.100955 (E_RNA) where: Base-Base interactions energy: -473.077 where: short stacking energy: -192.670 Base-Backbone interact. energy: -0.057 local terms energy: -187.967361 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -36.923 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -677.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.428498 (E_RNA) where: Base-Base interactions energy: -480.178 where: short stacking energy: -202.871 Base-Backbone interact. energy: -0.627 local terms energy: -196.622828 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -64.020 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: 452 Temperature: 1.100000 Total energy: -657.476487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.476487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.004457 (E_RNA) where: Base-Base interactions energy: -482.209 where: short stacking energy: -208.486 Base-Backbone interact. energy: 1.893 local terms energy: -177.688869 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -60.119 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: 452 Temperature: 1.150000 Total energy: -610.540232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.540232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818492 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.489 local terms energy: -176.124919 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -54.918 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -626.270665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.270665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.961572 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -182.621 Base-Backbone interact. energy: -0.321 local terms energy: -183.853761 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -58.028 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: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -602.028567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.028567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664223 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.205 local terms energy: -173.773083 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -53.700 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -557.029969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.029969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689083 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.600 local terms energy: -150.362420 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -43.781 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: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -462.992456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.992456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.837836 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -132.211 Base-Backbone interact. energy: -1.177 local terms energy: -152.228576 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 10.845 (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: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -707.729145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.729145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.903842 (E_RNA) where: Base-Base interactions energy: -485.459 where: short stacking energy: -206.924 Base-Backbone interact. energy: -0.913 local terms energy: -221.530930 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -64.099 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: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -688.064741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.064741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.773246 (E_RNA) where: Base-Base interactions energy: -482.629 where: short stacking energy: -193.976 Base-Backbone interact. energy: 0.038 local terms energy: -206.182557 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -62.497 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -674.983024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.983024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.532673 (E_RNA) where: Base-Base interactions energy: -474.180 where: short stacking energy: -196.574 Base-Backbone interact. energy: 0.274 local terms energy: -201.626807 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -63.325 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -669.595462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.595462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.992093 (E_RNA) where: Base-Base interactions energy: -463.610 where: short stacking energy: -204.540 Base-Backbone interact. energy: -0.166 local terms energy: -206.215992 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -34.180 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -64.955 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: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -651.856547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.856547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.101572 (E_RNA) where: Base-Base interactions energy: -458.769 where: short stacking energy: -186.064 Base-Backbone interact. energy: -0.206 local terms energy: -193.126379 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -57.653 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -647.801075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.801075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.032625 (E_RNA) where: Base-Base interactions energy: -453.427 where: short stacking energy: -188.465 Base-Backbone interact. energy: 0.006 local terms energy: -194.611210 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -56.254 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -637.538322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.538322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.534199 (E_RNA) where: Base-Base interactions energy: -444.354 where: short stacking energy: -178.661 Base-Backbone interact. energy: -0.772 local terms energy: -193.407947 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -49.943 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -568.245702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.543537 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -157.319 Base-Backbone interact. energy: 2.501 local terms energy: -167.458024 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -589.096220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.773809 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.162 local terms energy: -176.500106 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -473.527456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.527456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076957 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -127.440 Base-Backbone interact. energy: -0.180 local terms energy: -142.225029 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 5.550 (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: 454 Temperature: 0.900000 Total energy: -701.710210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.710210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.421157 (E_RNA) where: Base-Base interactions energy: -490.927 where: short stacking energy: -205.461 Base-Backbone interact. energy: -0.213 local terms energy: -211.281007 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -64.734 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -700.151599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.151599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.789275 (E_RNA) where: Base-Base interactions energy: -493.069 where: short stacking energy: -203.452 Base-Backbone interact. energy: -0.269 local terms energy: -207.450637 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -66.574 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: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -687.895731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.895731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.289171 (E_RNA) where: Base-Base interactions energy: -489.851 where: short stacking energy: -203.922 Base-Backbone interact. energy: -0.035 local terms energy: -199.403298 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -60.146 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: 4, replica: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -673.062127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.062127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.623740 (E_RNA) where: Base-Base interactions energy: -469.603 where: short stacking energy: -185.273 Base-Backbone interact. energy: -0.799 local terms energy: -203.222159 where: bonds (distance) C4'-P energy: -34.315 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -61.577 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: 454 Temperature: 1.100000 Total energy: -669.909710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.909710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.530593 (E_RNA) where: Base-Base interactions energy: -466.247 where: short stacking energy: -196.908 Base-Backbone interact. energy: -0.005 local terms energy: -204.278297 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -646.556289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.556289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.665333 (E_RNA) where: Base-Base interactions energy: -459.400 where: short stacking energy: -196.234 Base-Backbone interact. energy: -0.053 local terms energy: -187.212061 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -57.626 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: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -627.534081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.534081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.756557 (E_RNA) where: Base-Base interactions energy: -438.089 where: short stacking energy: -184.285 Base-Backbone interact. energy: -0.011 local terms energy: -190.657069 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -62.022 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -577.501957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.501957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663249 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -172.602 Base-Backbone interact. energy: 0.254 local terms energy: -155.861317 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -44.319 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -610.346317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.346317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.218640 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.103 local terms energy: -178.667021 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -56.876 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -527.029854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.029854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.904379 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -163.218 Base-Backbone interact. energy: -0.479 local terms energy: -140.403815 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -37.860 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -704.628353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.628353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.827584 (E_RNA) where: Base-Base interactions energy: -487.313 where: short stacking energy: -201.760 Base-Backbone interact. energy: -0.176 local terms energy: -217.338254 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -37.137 flat angles C4'-P-C4' energy: -40.858 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -687.912881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.912881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.420062 (E_RNA) where: Base-Base interactions energy: -481.129 where: short stacking energy: -192.409 Base-Backbone interact. energy: 0.324 local terms energy: -207.614313 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -44.949 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -690.285331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.285331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.399462 (E_RNA) where: Base-Base interactions energy: -485.218 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.032 local terms energy: -205.149445 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -665.127264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.127264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.791713 (E_RNA) where: Base-Base interactions energy: -495.011 where: short stacking energy: -195.577 Base-Backbone interact. energy: -0.234 local terms energy: -170.546773 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -59.259 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -672.471078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.471078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.027805 (E_RNA) where: Base-Base interactions energy: -481.543 where: short stacking energy: -203.676 Base-Backbone interact. energy: -0.117 local terms energy: -191.367894 where: bonds (distance) C4'-P energy: -31.809 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -56.950 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: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -649.342149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.342149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.655941 (E_RNA) where: Base-Base interactions energy: -450.405 where: short stacking energy: -178.857 Base-Backbone interact. energy: -0.080 local terms energy: -199.170193 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -58.244 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -625.114956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.114956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.283097 (E_RNA) where: Base-Base interactions energy: -448.965 where: short stacking energy: -185.352 Base-Backbone interact. energy: -0.642 local terms energy: -175.675286 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -52.076 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: 455 Temperature: 1.250000 Total energy: -608.770428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.085881 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.042 local terms energy: -185.742185 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -38.894 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -46.010 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -626.286614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.286614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.013704 (E_RNA) where: Base-Base interactions energy: -444.108 where: short stacking energy: -188.451 Base-Backbone interact. energy: -0.220 local terms energy: -182.686609 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -55.802 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -516.293706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.293706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.061091 (E_RNA) where: Base-Base interactions energy: -352.495 where: short stacking energy: -137.994 Base-Backbone interact. energy: -0.368 local terms energy: -164.198749 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -41.028 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -40.096 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -719.270369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.270369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.375647 (E_RNA) where: Base-Base interactions energy: -503.545 where: short stacking energy: -201.884 Base-Backbone interact. energy: -0.713 local terms energy: -215.117301 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -61.058 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -706.256523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.256523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.483734 (E_RNA) where: Base-Base interactions energy: -500.565 where: short stacking energy: -203.212 Base-Backbone interact. energy: -0.040 local terms energy: -205.878140 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -680.504857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.504857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.548097 (E_RNA) where: Base-Base interactions energy: -470.954 where: short stacking energy: -204.859 Base-Backbone interact. energy: -0.099 local terms energy: -209.494390 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -63.090 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: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -681.243957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.243957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.539343 (E_RNA) where: Base-Base interactions energy: -481.593 where: short stacking energy: -200.650 Base-Backbone interact. energy: 1.515 local terms energy: -201.461005 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -60.686 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -669.468436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.468436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.674556 (E_RNA) where: Base-Base interactions energy: -481.329 where: short stacking energy: -200.928 Base-Backbone interact. energy: 0.579 local terms energy: -188.924551 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -62.434 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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -660.715063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.715063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.826921 (E_RNA) where: Base-Base interactions energy: -480.647 where: short stacking energy: -193.079 Base-Backbone interact. energy: -0.168 local terms energy: -180.011762 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -60.350 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: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -608.609627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.609627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.974851 (E_RNA) where: Base-Base interactions energy: -433.875 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.362 local terms energy: -174.737965 where: bonds (distance) C4'-P energy: -37.892 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -622.184887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.184887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.311272 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -180.708 Base-Backbone interact. energy: -0.124 local terms energy: -181.947571 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -625.643524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.643524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.326958 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -181.429 Base-Backbone interact. energy: -0.531 local terms energy: -190.843259 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -62.364 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -494.893927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.893927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.051055 (E_RNA) where: Base-Base interactions energy: -345.805 where: short stacking energy: -114.475 Base-Backbone interact. energy: -0.368 local terms energy: -149.878386 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -38.561 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -706.639777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.639777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.751753 (E_RNA) where: Base-Base interactions energy: -492.688 where: short stacking energy: -206.338 Base-Backbone interact. energy: -0.039 local terms energy: -215.024276 where: bonds (distance) C4'-P energy: -37.514 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -698.513819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.513819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.702586 (E_RNA) where: Base-Base interactions energy: -484.231 where: short stacking energy: -200.847 Base-Backbone interact. energy: -0.387 local terms energy: -214.084979 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -68.556 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: 457 Temperature: 1.000000 Total energy: -677.137751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.137751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.873628 (E_RNA) where: Base-Base interactions energy: -473.686 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.314 local terms energy: -204.873588 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -62.473 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -671.684698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.684698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.739480 (E_RNA) where: Base-Base interactions energy: -468.599 where: short stacking energy: -201.070 Base-Backbone interact. energy: -0.099 local terms energy: -203.041121 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -44.596 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -62.999 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -660.959486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.959486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.103768 (E_RNA) where: Base-Base interactions energy: -471.844 where: short stacking energy: -197.076 Base-Backbone interact. energy: -0.034 local terms energy: -189.225736 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -644.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.964928 (E_RNA) where: Base-Base interactions energy: -467.256 where: short stacking energy: -194.120 Base-Backbone interact. energy: -0.321 local terms energy: -177.387054 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -52.849 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -602.728104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.728104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174599 (E_RNA) where: Base-Base interactions energy: -429.453 where: short stacking energy: -180.939 Base-Backbone interact. energy: -0.627 local terms energy: -173.095096 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -46.010 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -614.466332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.466332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.625698 (E_RNA) where: Base-Base interactions energy: -428.364 where: short stacking energy: -178.940 Base-Backbone interact. energy: -0.258 local terms energy: -186.003719 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -57.800 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -586.122198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.122198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.506000 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -158.183 Base-Backbone interact. energy: 0.118 local terms energy: -175.952435 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -49.842 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: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -497.800890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039843 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -146.744 Base-Backbone interact. energy: 0.829 local terms energy: -133.795188 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -704.315011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.315011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.491503 (E_RNA) where: Base-Base interactions energy: -494.590 where: short stacking energy: -206.189 Base-Backbone interact. energy: -0.275 local terms energy: -209.626372 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -41.382 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -62.294 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: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -696.036345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.036345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.598934 (E_RNA) where: Base-Base interactions energy: -482.320 where: short stacking energy: -196.013 Base-Backbone interact. energy: -0.075 local terms energy: -214.203561 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -37.216 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -35.510 tors. eta vs tors. theta energy: -61.234 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: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -695.848088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.848088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.343159 (E_RNA) where: Base-Base interactions energy: -487.347 where: short stacking energy: -208.725 Base-Backbone interact. energy: 1.293 local terms energy: -210.288686 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -64.685 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: 458 Temperature: 1.050000 Total energy: -666.580679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.580679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.085677 (E_RNA) where: Base-Base interactions energy: -476.165 where: short stacking energy: -201.620 Base-Backbone interact. energy: -0.425 local terms energy: -190.495624 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -27.617 tors. eta vs tors. theta energy: -54.971 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -661.318902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.318902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.580397 (E_RNA) where: Base-Base interactions energy: -458.727 where: short stacking energy: -189.192 Base-Backbone interact. energy: -0.158 local terms energy: -202.695071 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -40.584 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -57.222 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: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -634.529457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.529457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.425907 (E_RNA) where: Base-Base interactions energy: -448.325 where: short stacking energy: -174.938 Base-Backbone interact. energy: -1.015 local terms energy: -186.085934 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -58.408 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -631.862300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.862300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.043822 (E_RNA) where: Base-Base interactions energy: -457.068 where: short stacking energy: -195.479 Base-Backbone interact. energy: -0.156 local terms energy: -174.819730 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: -57.657 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -582.342177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.342177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.968728 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -164.401 Base-Backbone interact. energy: 0.083 local terms energy: -177.542188 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -38.260 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -598.407393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.764551 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -167.103 Base-Backbone interact. energy: 0.586 local terms energy: -170.941972 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -54.915 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -505.965736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.965736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.970799 (E_RNA) where: Base-Base interactions energy: -359.063 where: short stacking energy: -145.897 Base-Backbone interact. energy: -0.288 local terms energy: -150.619687 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -41.227 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -706.407389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.407389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.667790 (E_RNA) where: Base-Base interactions energy: -490.259 where: short stacking energy: -203.751 Base-Backbone interact. energy: -0.028 local terms energy: -216.380606 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -68.160 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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -699.763342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.763342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.128745 (E_RNA) where: Base-Base interactions energy: -485.398 where: short stacking energy: -207.827 Base-Backbone interact. energy: -0.896 local terms energy: -213.834460 where: bonds (distance) C4'-P energy: -37.412 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -62.821 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: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -680.664065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.664065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.713631 (E_RNA) where: Base-Base interactions energy: -472.165 where: short stacking energy: -197.324 Base-Backbone interact. energy: -0.025 local terms energy: -209.523337 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -31.534 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -661.048142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.048142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.276518 (E_RNA) where: Base-Base interactions energy: -463.959 where: short stacking energy: -196.008 Base-Backbone interact. energy: -0.009 local terms energy: -197.308866 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -60.407 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -659.990788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.990788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.440983 (E_RNA) where: Base-Base interactions energy: -461.170 where: short stacking energy: -191.602 Base-Backbone interact. energy: -0.091 local terms energy: -199.180191 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -36.421 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -59.710 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -635.669013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.669013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.191755 (E_RNA) where: Base-Base interactions energy: -455.678 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.156 local terms energy: -180.358194 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -56.801 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -624.547865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.547865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.955034 (E_RNA) where: Base-Base interactions energy: -446.521 where: short stacking energy: -176.236 Base-Backbone interact. energy: -0.844 local terms energy: -178.589884 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -58.631 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -607.828901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.828901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.548366 (E_RNA) where: Base-Base interactions energy: -442.722 where: short stacking energy: -178.987 Base-Backbone interact. energy: -0.352 local terms energy: -165.474286 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -578.102810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388531 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.407 local terms energy: -187.181594 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -37.068 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -519.004821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.695024 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -139.090 Base-Backbone interact. energy: 0.741 local terms energy: -174.269960 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -713.792681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.792681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.097421 (E_RNA) where: Base-Base interactions energy: -493.752 where: short stacking energy: -206.406 Base-Backbone interact. energy: -0.035 local terms energy: -220.310850 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -64.486 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: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -702.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.081406 (E_RNA) where: Base-Base interactions energy: -496.669 where: short stacking energy: -218.083 Base-Backbone interact. energy: -0.106 local terms energy: -206.306730 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -63.077 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: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -690.719479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.719479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.228187 (E_RNA) where: Base-Base interactions energy: -494.836 where: short stacking energy: -215.288 Base-Backbone interact. energy: -0.105 local terms energy: -196.286755 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -650.389309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.389309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.679091 (E_RNA) where: Base-Base interactions energy: -460.843 where: short stacking energy: -183.875 Base-Backbone interact. energy: -0.055 local terms energy: -189.781647 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -36.888 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -56.677 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -669.119726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.119726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.396504 (E_RNA) where: Base-Base interactions energy: -471.287 where: short stacking energy: -196.044 Base-Backbone interact. energy: -0.459 local terms energy: -197.650363 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -63.214 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: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -648.114114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.114114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.434412 (E_RNA) where: Base-Base interactions energy: -452.387 where: short stacking energy: -188.991 Base-Backbone interact. energy: -0.199 local terms energy: -195.848268 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -36.640 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -64.291 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -611.135930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.135930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.928957 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -172.033 Base-Backbone interact. energy: 1.371 local terms energy: -184.435570 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -36.653 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -56.482 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -633.556127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.556127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.170855 (E_RNA) where: Base-Base interactions energy: -454.262 where: short stacking energy: -190.568 Base-Backbone interact. energy: -0.324 local terms energy: -179.584894 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -36.829 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -60.670 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -578.690557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.690557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375733 (E_RNA) where: Base-Base interactions energy: -431.723 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.172 local terms energy: -147.480523 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -54.088 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: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -546.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184174 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -156.347 Base-Backbone interact. energy: -0.882 local terms energy: -149.515874 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -42.752 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -713.306441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.306441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.487308 (E_RNA) where: Base-Base interactions energy: -489.563 where: short stacking energy: -203.643 Base-Backbone interact. energy: -2.718 local terms energy: -221.206360 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -67.383 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: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -708.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.111391 (E_RNA) where: Base-Base interactions energy: -499.001 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.162 local terms energy: -209.948194 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -67.081 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: 461 Temperature: 1.000000 Total energy: -688.307820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.307820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.705449 (E_RNA) where: Base-Base interactions energy: -479.712 where: short stacking energy: -192.313 Base-Backbone interact. energy: -0.271 local terms energy: -208.722821 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -61.717 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: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -681.149238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.149238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.857663 (E_RNA) where: Base-Base interactions energy: -489.480 where: short stacking energy: -196.193 Base-Backbone interact. energy: -0.241 local terms energy: -193.136554 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -35.553 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 1.708 (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: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -629.280204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.280204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.488409 (E_RNA) where: Base-Base interactions energy: -436.368 where: short stacking energy: -181.180 Base-Backbone interact. energy: -0.580 local terms energy: -192.540058 where: bonds (distance) C4'-P energy: -33.403 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -54.615 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: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -687.346757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.346757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.644056 (E_RNA) where: Base-Base interactions energy: -485.298 where: short stacking energy: -193.630 Base-Backbone interact. energy: -0.383 local terms energy: -201.962748 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -61.136 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: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -628.150521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.150521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.275284 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.207 local terms energy: -189.190957 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -37.968 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -620.332348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.332348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.731479 (E_RNA) where: Base-Base interactions energy: -447.698 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.026 local terms energy: -173.006678 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -37.548 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -58.344 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -547.188106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.188106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.678052 (E_RNA) where: Base-Base interactions energy: -394.968 where: short stacking energy: -159.908 Base-Backbone interact. energy: -1.261 local terms energy: -151.449291 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -529.416372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007510 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -158.700 Base-Backbone interact. energy: 0.848 local terms energy: -155.244091 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -45.293 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -704.800418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.800418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.802386 (E_RNA) where: Base-Base interactions energy: -486.458 where: short stacking energy: -210.637 Base-Backbone interact. energy: -0.054 local terms energy: -219.289871 where: bonds (distance) C4'-P energy: -40.016 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -67.079 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -694.069406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.069406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.476412 (E_RNA) where: Base-Base interactions energy: -498.943 where: short stacking energy: -212.567 Base-Backbone interact. energy: -1.842 local terms energy: -193.691437 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -62.154 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: 462 Temperature: 1.000000 Total energy: -679.834828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.834828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.326060 (E_RNA) where: Base-Base interactions energy: -479.478 where: short stacking energy: -192.513 Base-Backbone interact. energy: -0.018 local terms energy: -200.830476 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -62.654 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: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -663.663606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.663606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.896643 (E_RNA) where: Base-Base interactions energy: -475.958 where: short stacking energy: -201.309 Base-Backbone interact. energy: -0.026 local terms energy: -187.912786 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -53.334 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -661.633129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.633129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.146038 (E_RNA) where: Base-Base interactions energy: -465.603 where: short stacking energy: -192.022 Base-Backbone interact. energy: -0.134 local terms energy: -196.409640 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -59.496 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -632.746329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.746329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.984702 (E_RNA) where: Base-Base interactions energy: -458.658 where: short stacking energy: -179.041 Base-Backbone interact. energy: -0.085 local terms energy: -174.241327 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -53.319 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -635.829877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.829877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.531129 (E_RNA) where: Base-Base interactions energy: -457.623 where: short stacking energy: -186.449 Base-Backbone interact. energy: 1.235 local terms energy: -180.143467 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -58.401 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: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -630.441386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.441386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.736662 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -179.614 Base-Backbone interact. energy: -0.017 local terms energy: -184.375328 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -561.153824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.153824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.780479 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -157.611 Base-Backbone interact. energy: -1.039 local terms energy: -164.550856 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -40.851 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -532.420611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.640697 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.796 local terms energy: -165.811472 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -708.899164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.899164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.523949 (E_RNA) where: Base-Base interactions energy: -501.636 where: short stacking energy: -206.207 Base-Backbone interact. energy: -0.005 local terms energy: -207.882542 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -62.507 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -691.082497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.082497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.223529 (E_RNA) where: Base-Base interactions energy: -487.098 where: short stacking energy: -199.771 Base-Backbone interact. energy: 0.392 local terms energy: -204.517771 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -43.637 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -689.074296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.074296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.629607 (E_RNA) where: Base-Base interactions energy: -471.658 where: short stacking energy: -197.408 Base-Backbone interact. energy: -2.928 local terms energy: -215.044465 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -37.055 flat angles C4'-P-C4' energy: -39.893 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -64.551 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -672.617114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.617114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.876998 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -204.373 Base-Backbone interact. energy: -0.711 local terms energy: -210.672791 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -653.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.527782 (E_RNA) where: Base-Base interactions energy: -463.110 where: short stacking energy: -181.455 Base-Backbone interact. energy: -0.085 local terms energy: -190.332864 where: bonds (distance) C4'-P energy: -34.197 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -59.554 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -642.321469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.321469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.569996 (E_RNA) where: Base-Base interactions energy: -450.054 where: short stacking energy: -191.001 Base-Backbone interact. energy: -0.268 local terms energy: -192.247414 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -58.947 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: 463 Temperature: 1.200000 Total energy: -646.673000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.673000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.250548 (E_RNA) where: Base-Base interactions energy: -457.555 where: short stacking energy: -185.282 Base-Backbone interact. energy: -1.259 local terms energy: -188.436190 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -60.164 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: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -627.222571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.222571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.223841 (E_RNA) where: Base-Base interactions energy: -443.781 where: short stacking energy: -180.928 Base-Backbone interact. energy: -0.296 local terms energy: -184.146747 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -57.514 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: 9, replica: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -563.991329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269808 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.185 local terms energy: -166.118275 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -541.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.088749 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -151.314 Base-Backbone interact. energy: -1.605 local terms energy: -158.383114 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -41.946 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -706.827354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.827354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.899115 (E_RNA) where: Base-Base interactions energy: -489.087 where: short stacking energy: -211.332 Base-Backbone interact. energy: -0.029 local terms energy: -218.782916 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -65.510 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: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -686.720031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.720031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.520480 (E_RNA) where: Base-Base interactions energy: -477.278 where: short stacking energy: -201.547 Base-Backbone interact. energy: -0.125 local terms energy: -210.117664 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -58.264 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -685.471735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.471735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.586052 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -196.164 Base-Backbone interact. energy: -0.004 local terms energy: -207.179307 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -66.388 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -677.068528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.068528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.524063 (E_RNA) where: Base-Base interactions energy: -472.959 where: short stacking energy: -202.980 Base-Backbone interact. energy: -0.127 local terms energy: -204.438736 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -28.693 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -669.101743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.101743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.514446 (E_RNA) where: Base-Base interactions energy: -464.663 where: short stacking energy: -194.668 Base-Backbone interact. energy: -0.003 local terms energy: -204.847963 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -68.887 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -644.592877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.592877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.156113 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -178.163 Base-Backbone interact. energy: 1.781 local terms energy: -193.507432 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -34.710 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -62.310 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: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -653.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.548262 (E_RNA) where: Base-Base interactions energy: -475.517 where: short stacking energy: -196.376 Base-Backbone interact. energy: -0.627 local terms energy: -177.404801 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -61.722 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -627.962653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.962653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.674661 (E_RNA) where: Base-Base interactions energy: -447.760 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.881 local terms energy: -180.032778 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -57.280 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: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -584.552142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.700220 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -165.727 Base-Backbone interact. energy: -1.198 local terms energy: -166.082846 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -44.860 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: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -501.868118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.868118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.361072 (E_RNA) where: Base-Base interactions energy: -367.372 where: short stacking energy: -133.008 Base-Backbone interact. energy: -1.613 local terms energy: -137.376377 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -37.271 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 4.493 (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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -706.915267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.915267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.486426 (E_RNA) where: Base-Base interactions energy: -505.939 where: short stacking energy: -197.181 Base-Backbone interact. energy: 2.128 local terms energy: -203.675617 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -687.555296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.555296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.674748 (E_RNA) where: Base-Base interactions energy: -480.985 where: short stacking energy: -202.326 Base-Backbone interact. energy: -0.128 local terms energy: -206.561674 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -61.314 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: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -692.224206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.224206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.285835 (E_RNA) where: Base-Base interactions energy: -487.599 where: short stacking energy: -215.223 Base-Backbone interact. energy: -0.013 local terms energy: -205.674625 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -63.462 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -684.988594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.988594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.152501 (E_RNA) where: Base-Base interactions energy: -481.024 where: short stacking energy: -197.043 Base-Backbone interact. energy: 0.124 local terms energy: -204.252061 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -64.967 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -645.308517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.308517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.407821 (E_RNA) where: Base-Base interactions energy: -466.739 where: short stacking energy: -204.004 Base-Backbone interact. energy: -0.020 local terms energy: -178.649338 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -37.579 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -63.748 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -666.799313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.799313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.299766 (E_RNA) where: Base-Base interactions energy: -467.510 where: short stacking energy: -200.590 Base-Backbone interact. energy: -0.392 local terms energy: -199.398234 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -39.205 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -61.410 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: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -643.262600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.262600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.558112 (E_RNA) where: Base-Base interactions energy: -453.803 where: short stacking energy: -186.918 Base-Backbone interact. energy: -0.128 local terms energy: -189.626958 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -55.783 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -608.631650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.631650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.396005 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.011 local terms energy: -176.070692 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -609.560465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.560465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.529920 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -174.887 Base-Backbone interact. energy: -0.161 local terms energy: -166.417563 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -50.283 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: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -479.626647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.626647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604527 (E_RNA) where: Base-Base interactions energy: -344.047 where: short stacking energy: -132.410 Base-Backbone interact. energy: 0.363 local terms energy: -143.920132 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -30.177 Dist. restrs. and SS energy: 7.978 (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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -702.955066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.955066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.514834 (E_RNA) where: Base-Base interactions energy: -498.253 where: short stacking energy: -212.928 Base-Backbone interact. energy: -0.022 local terms energy: -205.239690 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -65.405 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -694.198465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.198465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.601245 (E_RNA) where: Base-Base interactions energy: -486.016 where: short stacking energy: -199.802 Base-Backbone interact. energy: -0.298 local terms energy: -208.286487 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -695.211234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.211234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.066024 (E_RNA) where: Base-Base interactions energy: -477.353 where: short stacking energy: -205.264 Base-Backbone interact. energy: -1.271 local terms energy: -217.442614 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -65.483 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -665.207246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.207246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.553212 (E_RNA) where: Base-Base interactions energy: -463.984 where: short stacking energy: -197.350 Base-Backbone interact. energy: 0.007 local terms energy: -201.576190 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -37.455 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -60.182 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: 466 Temperature: 1.100000 Total energy: -652.865474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.865474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.287650 (E_RNA) where: Base-Base interactions energy: -457.326 where: short stacking energy: -187.213 Base-Backbone interact. energy: -0.210 local terms energy: -195.752069 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -60.922 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -657.411216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.411216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.657551 (E_RNA) where: Base-Base interactions energy: -473.739 where: short stacking energy: -194.592 Base-Backbone interact. energy: -0.106 local terms energy: -183.813124 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -57.105 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -619.236117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.236117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.337590 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -186.235 Base-Backbone interact. energy: -0.142 local terms energy: -196.538673 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -623.682621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.682621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.443524 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -182.656 Base-Backbone interact. energy: -0.349 local terms energy: -192.346876 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 1.761 (S_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: 466 Temperature: 1.300000 Total energy: -589.299869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967979 (E_RNA) where: Base-Base interactions energy: -418.869 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.383 local terms energy: -170.715463 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -50.104 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: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -476.686856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.686856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.447402 (E_RNA) where: Base-Base interactions energy: -340.916 where: short stacking energy: -128.699 Base-Backbone interact. energy: 0.274 local terms energy: -140.805219 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -712.599703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.599703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.686554 (E_RNA) where: Base-Base interactions energy: -498.920 where: short stacking energy: -215.781 Base-Backbone interact. energy: -0.005 local terms energy: -213.761951 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -67.685 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -684.200486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.200486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.377484 (E_RNA) where: Base-Base interactions energy: -483.404 where: short stacking energy: -200.083 Base-Backbone interact. energy: -0.011 local terms energy: -200.962666 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -62.520 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -696.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.868700 (E_RNA) where: Base-Base interactions energy: -483.285 where: short stacking energy: -208.480 Base-Backbone interact. energy: -0.294 local terms energy: -213.289775 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -46.123 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -68.902 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -657.677110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.677110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.302321 (E_RNA) where: Base-Base interactions energy: -468.018 where: short stacking energy: -188.682 Base-Backbone interact. energy: -0.191 local terms energy: -190.092809 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -57.936 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: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -657.433093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.433093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.127371 (E_RNA) where: Base-Base interactions energy: -453.073 where: short stacking energy: -190.526 Base-Backbone interact. energy: -0.389 local terms energy: -204.665119 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -637.488208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.488208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.071214 (E_RNA) where: Base-Base interactions energy: -454.805 where: short stacking energy: -179.494 Base-Backbone interact. energy: -0.030 local terms energy: -183.236310 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -60.027 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -625.257083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.257083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.452702 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -174.013 Base-Backbone interact. energy: 0.152 local terms energy: -188.043767 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -37.776 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -52.477 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -603.169155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.169155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.506794 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.006 local terms energy: -183.591234 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -605.966283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.966283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.574632 (E_RNA) where: Base-Base interactions energy: -438.051 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.524 local terms energy: -167.999786 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -40.762 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -473.247343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.507288 (E_RNA) where: Base-Base interactions energy: -341.921 where: short stacking energy: -135.040 Base-Backbone interact. energy: 0.585 local terms energy: -138.171627 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -708.479500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.479500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.170907 (E_RNA) where: Base-Base interactions energy: -498.890 where: short stacking energy: -213.503 Base-Backbone interact. energy: -0.085 local terms energy: -210.195386 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -39.108 flat angles C4'-P-C4' energy: -39.167 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -65.454 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -676.115242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.115242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.617465 (E_RNA) where: Base-Base interactions energy: -473.084 where: short stacking energy: -197.061 Base-Backbone interact. energy: -0.074 local terms energy: -203.459186 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -63.920 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: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -680.482769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.482769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.027378 (E_RNA) where: Base-Base interactions energy: -486.974 where: short stacking energy: -200.682 Base-Backbone interact. energy: 2.960 local terms energy: -197.014234 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -61.137 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -669.912681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.912681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.022514 (E_RNA) where: Base-Base interactions energy: -470.158 where: short stacking energy: -193.912 Base-Backbone interact. energy: -0.014 local terms energy: -199.850823 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -35.023 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -657.384279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.384279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.007290 (E_RNA) where: Base-Base interactions energy: -469.270 where: short stacking energy: -190.687 Base-Backbone interact. energy: 0.085 local terms energy: -190.822121 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -56.134 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -640.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.158460 (E_RNA) where: Base-Base interactions energy: -460.325 where: short stacking energy: -192.915 Base-Backbone interact. energy: -0.399 local terms energy: -180.434623 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -61.231 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -600.911872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.911872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.276425 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.576 local terms energy: -173.742633 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -35.302 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -595.163266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578738 (E_RNA) where: Base-Base interactions energy: -429.805 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.137 local terms energy: -165.636666 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -50.441 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -591.693586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075149 (E_RNA) where: Base-Base interactions energy: -421.079 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.400 local terms energy: -170.595817 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -49.740 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -459.888915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.888915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.327662 (E_RNA) where: Base-Base interactions energy: -343.827 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.201 local terms energy: -119.300106 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -711.394694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.394694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.632026 (E_RNA) where: Base-Base interactions energy: -497.753 where: short stacking energy: -213.243 Base-Backbone interact. energy: -0.177 local terms energy: -213.702603 where: bonds (distance) C4'-P energy: -37.872 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -68.421 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -691.546172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.546172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.180739 (E_RNA) where: Base-Base interactions energy: -487.281 where: short stacking energy: -202.554 Base-Backbone interact. energy: -0.028 local terms energy: -204.871716 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -63.131 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: 469 Temperature: 1.000000 Total energy: -678.200009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.200009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.545604 (E_RNA) where: Base-Base interactions energy: -475.102 where: short stacking energy: -197.122 Base-Backbone interact. energy: -0.329 local terms energy: -203.114965 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -63.776 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: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -670.523635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.523635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.130300 (E_RNA) where: Base-Base interactions energy: -478.306 where: short stacking energy: -205.925 Base-Backbone interact. energy: 0.192 local terms energy: -193.016460 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -657.577171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.577171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.949347 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -189.915 Base-Backbone interact. energy: -0.037 local terms energy: -200.008424 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -59.857 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: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -647.064656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.064656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.398104 (E_RNA) where: Base-Base interactions energy: -453.762 where: short stacking energy: -180.350 Base-Backbone interact. energy: -0.109 local terms energy: -193.526789 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -56.989 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: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -592.478458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.949019 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -173.035 Base-Backbone interact. energy: -1.186 local terms energy: -177.775934 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -603.580191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.580191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977331 (E_RNA) where: Base-Base interactions energy: -437.828 where: short stacking energy: -186.790 Base-Backbone interact. energy: -0.207 local terms energy: -165.942465 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -57.017 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -565.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.846176 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -152.447 Base-Backbone interact. energy: -0.741 local terms energy: -159.306689 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -484.258328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.035499 (E_RNA) where: Base-Base interactions energy: -342.892 where: short stacking energy: -128.215 Base-Backbone interact. energy: -0.065 local terms energy: -148.078934 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 6.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -721.067029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.067029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.428650 (E_RNA) where: Base-Base interactions energy: -501.768 where: short stacking energy: -199.125 Base-Backbone interact. energy: -0.701 local terms energy: -218.959035 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -35.094 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -68.961 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -704.267486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.267486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.651614 (E_RNA) where: Base-Base interactions energy: -487.551 where: short stacking energy: -198.452 Base-Backbone interact. energy: -0.259 local terms energy: -216.841774 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -63.000 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: 470 Temperature: 1.000000 Total energy: -686.416520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.416520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.779372 (E_RNA) where: Base-Base interactions energy: -472.866 where: short stacking energy: -199.958 Base-Backbone interact. energy: -1.937 local terms energy: -211.976612 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -59.822 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: 470 Temperature: 1.050000 Total energy: -660.413742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.413742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.611643 (E_RNA) where: Base-Base interactions energy: -475.861 where: short stacking energy: -195.713 Base-Backbone interact. energy: -0.085 local terms energy: -184.666043 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -60.704 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: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -655.156624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.156624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.546424 (E_RNA) where: Base-Base interactions energy: -476.847 where: short stacking energy: -200.465 Base-Backbone interact. energy: -0.185 local terms energy: -178.514689 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -60.906 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: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -631.178044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.178044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.374385 (E_RNA) where: Base-Base interactions energy: -440.852 where: short stacking energy: -183.192 Base-Backbone interact. energy: -0.125 local terms energy: -190.397593 where: bonds (distance) C4'-P energy: -40.245 bonds (distance) P-C4' energy: -36.722 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -627.475890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.475890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.235681 (E_RNA) where: Base-Base interactions energy: -446.600 where: short stacking energy: -179.576 Base-Backbone interact. energy: -0.109 local terms energy: -181.526031 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -59.009 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: 8, replica: 2 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -608.330378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365017 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -170.468 Base-Backbone interact. energy: -1.025 local terms energy: -179.996026 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -35.467 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -566.640347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.640347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.225145 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.213 local terms energy: -163.097138 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -44.737 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: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -402.362162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.362162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.974370 (E_RNA) where: Base-Base interactions energy: -283.866 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.292 local terms energy: -128.816735 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 10.612 (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: 471 Temperature: 0.900000 Total energy: -705.306190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.306190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.647389 (E_RNA) where: Base-Base interactions energy: -487.775 where: short stacking energy: -203.863 Base-Backbone interact. energy: -0.057 local terms energy: -217.815055 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -63.725 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: 471 Temperature: 0.950000 Total energy: -706.826101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.826101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.448253 (E_RNA) where: Base-Base interactions energy: -503.741 where: short stacking energy: -206.272 Base-Backbone interact. energy: -0.018 local terms energy: -203.689923 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -62.569 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: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -678.193553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.193553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.830476 (E_RNA) where: Base-Base interactions energy: -468.704 where: short stacking energy: -199.535 Base-Backbone interact. energy: -0.610 local terms energy: -209.516984 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -64.689 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -683.310359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.310359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.761996 (E_RNA) where: Base-Base interactions energy: -478.347 where: short stacking energy: -202.047 Base-Backbone interact. energy: -0.223 local terms energy: -205.192154 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -64.416 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -641.321443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.321443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.807843 (E_RNA) where: Base-Base interactions energy: -456.490 where: short stacking energy: -181.740 Base-Backbone interact. energy: -0.304 local terms energy: -185.014562 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -634.372650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.372650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.815994 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -195.039 Base-Backbone interact. energy: -0.282 local terms energy: -188.122231 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -59.814 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: 471 Temperature: 1.200000 Total energy: -606.898761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.679799 (E_RNA) where: Base-Base interactions energy: -437.736 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.284 local terms energy: -169.659231 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -51.223 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: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -594.957976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.489364 (E_RNA) where: Base-Base interactions energy: -410.892 where: short stacking energy: -162.169 Base-Backbone interact. energy: 1.015 local terms energy: -185.612289 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -53.384 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: 471 Temperature: 1.300000 Total energy: -577.766313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.496142 (E_RNA) where: Base-Base interactions energy: -414.575 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.882 local terms energy: -163.038753 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -41.160 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: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -416.531947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.531947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.318218 (E_RNA) where: Base-Base interactions energy: -281.674 where: short stacking energy: -118.764 Base-Backbone interact. energy: -2.257 local terms energy: -140.386583 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -37.242 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 7.786 (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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -700.818611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.818611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.027604 (E_RNA) where: Base-Base interactions energy: -498.456 where: short stacking energy: -186.345 Base-Backbone interact. energy: 0.067 local terms energy: -202.639302 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -57.302 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -691.361042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.361042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.813460 (E_RNA) where: Base-Base interactions energy: -484.257 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.314 local terms energy: -207.242715 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -61.755 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -681.201760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.201760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.497216 (E_RNA) where: Base-Base interactions energy: -486.567 where: short stacking energy: -205.998 Base-Backbone interact. energy: -0.239 local terms energy: -194.691601 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -61.092 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: 7 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -677.773372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.773372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.087675 (E_RNA) where: Base-Base interactions energy: -475.453 where: short stacking energy: -195.173 Base-Backbone interact. energy: 0.968 local terms energy: -203.603384 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -656.305571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.305571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.542484 (E_RNA) where: Base-Base interactions energy: -468.495 where: short stacking energy: -194.967 Base-Backbone interact. energy: -0.198 local terms energy: -187.849406 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -41.509 flat angles C4'-P-C4' energy: -35.217 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -58.400 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -629.670302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.670302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.742240 (E_RNA) where: Base-Base interactions energy: -448.341 where: short stacking energy: -184.409 Base-Backbone interact. energy: -0.608 local terms energy: -180.793985 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -59.299 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -594.795769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.472800 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -177.489 Base-Backbone interact. energy: -0.843 local terms energy: -164.812185 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -57.700 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: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -578.077768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.888923 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.423 local terms energy: -155.357936 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -598.447392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.447392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.754895 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -167.252 Base-Backbone interact. energy: 0.283 local terms energy: -173.456917 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -48.141 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: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -434.911044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.911044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388147 (E_RNA) where: Base-Base interactions energy: -314.824 where: short stacking energy: -120.337 Base-Backbone interact. energy: -0.366 local terms energy: -130.198268 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 10.477 (S_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: 473 Temperature: 0.900000 Total energy: -692.604639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.604639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.753995 (E_RNA) where: Base-Base interactions energy: -479.630 where: short stacking energy: -198.274 Base-Backbone interact. energy: 0.515 local terms energy: -213.639475 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -60.441 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: 2, replica: 6 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -695.311122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.311122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.629075 (E_RNA) where: Base-Base interactions energy: -484.781 where: short stacking energy: -198.589 Base-Backbone interact. energy: -0.143 local terms energy: -210.705835 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -63.029 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: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -698.159652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.159652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278379 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -206.422 Base-Backbone interact. energy: -0.009 local terms energy: -208.371185 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -62.892 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -679.020651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.020651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.387831 (E_RNA) where: Base-Base interactions energy: -470.695 where: short stacking energy: -209.555 Base-Backbone interact. energy: -0.331 local terms energy: -208.361822 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -63.237 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -673.104597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.104597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.501282 (E_RNA) where: Base-Base interactions energy: -475.075 where: short stacking energy: -196.881 Base-Backbone interact. energy: -0.014 local terms energy: -198.412498 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -630.737174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.737174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.072246 (E_RNA) where: Base-Base interactions energy: -455.435 where: short stacking energy: -187.933 Base-Backbone interact. energy: -0.224 local terms energy: -176.413874 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -620.980012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.980012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.269881 (E_RNA) where: Base-Base interactions energy: -433.655 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.868 local terms energy: -186.747348 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -57.696 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -631.714332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.714332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.352771 (E_RNA) where: Base-Base interactions energy: -448.834 where: short stacking energy: -188.844 Base-Backbone interact. energy: -1.295 local terms energy: -182.223579 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -57.930 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: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -581.188309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.188309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.091348 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.113 local terms energy: -155.581070 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -41.411 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -417.041595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.041595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.258173 (E_RNA) where: Base-Base interactions energy: -292.142 where: short stacking energy: -114.202 Base-Backbone interact. energy: -1.789 local terms energy: -135.326609 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 12.217 (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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -718.719880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.719880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.922647 (E_RNA) where: Base-Base interactions energy: -502.208 where: short stacking energy: -212.451 Base-Backbone interact. energy: -0.010 local terms energy: -216.704667 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -700.318984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.318984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.535516 (E_RNA) where: Base-Base interactions energy: -493.130 where: short stacking energy: -199.958 Base-Backbone interact. energy: 0.016 local terms energy: -207.421479 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -703.857483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.857483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.258965 (E_RNA) where: Base-Base interactions energy: -488.097 where: short stacking energy: -215.582 Base-Backbone interact. energy: -0.220 local terms energy: -215.941805 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -676.411633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.411633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.677181 (E_RNA) where: Base-Base interactions energy: -471.394 where: short stacking energy: -201.179 Base-Backbone interact. energy: -0.236 local terms energy: -205.047280 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -65.390 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -657.298774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.298774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.448074 (E_RNA) where: Base-Base interactions energy: -463.549 where: short stacking energy: -186.212 Base-Backbone interact. energy: -0.095 local terms energy: -194.804905 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -58.127 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: 474 Temperature: 1.150000 Total energy: -613.325753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.325753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780048 (E_RNA) where: Base-Base interactions energy: -441.698 where: short stacking energy: -168.115 Base-Backbone interact. energy: -0.584 local terms energy: -171.497675 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -51.870 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: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -638.862496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.862496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.311133 (E_RNA) where: Base-Base interactions energy: -450.762 where: short stacking energy: -184.573 Base-Backbone interact. energy: -0.646 local terms energy: -187.903387 where: bonds (distance) C4'-P energy: -33.449 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -60.227 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: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -614.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.970579 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -178.502 Base-Backbone interact. energy: -0.048 local terms energy: -187.057645 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -576.210483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.210483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.707876 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.465 local terms energy: -163.362291 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -36.212 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -47.584 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: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -433.673442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.673442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.305482 (E_RNA) where: Base-Base interactions energy: -304.113 where: short stacking energy: -128.906 Base-Backbone interact. energy: 1.578 local terms energy: -137.769662 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 6.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -710.098889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.098889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.692688 (E_RNA) where: Base-Base interactions energy: -504.453 where: short stacking energy: -209.547 Base-Backbone interact. energy: -0.008 local terms energy: -206.231626 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -38.162 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -63.884 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -697.897033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.897033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.287436 (E_RNA) where: Base-Base interactions energy: -493.460 where: short stacking energy: -206.817 Base-Backbone interact. energy: -0.534 local terms energy: -204.293838 where: bonds (distance) C4'-P energy: -34.931 bonds (distance) P-C4' energy: -39.975 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -61.626 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -697.615873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.615873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.128931 (E_RNA) where: Base-Base interactions energy: -499.322 where: short stacking energy: -201.550 Base-Backbone interact. energy: -0.035 local terms energy: -198.771563 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -45.268 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -62.285 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -676.457832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.457832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.293705 (E_RNA) where: Base-Base interactions energy: -463.105 where: short stacking energy: -196.773 Base-Backbone interact. energy: -0.003 local terms energy: -214.185294 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -67.565 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -658.829892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.829892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.029034 (E_RNA) where: Base-Base interactions energy: -462.145 where: short stacking energy: -192.761 Base-Backbone interact. energy: -0.004 local terms energy: -196.880198 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -62.066 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -625.069602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.069602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.396200 (E_RNA) where: Base-Base interactions energy: -446.994 where: short stacking energy: -177.957 Base-Backbone interact. energy: -0.447 local terms energy: -177.954834 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -38.214 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -53.280 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -610.378547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.378547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932903 (E_RNA) where: Base-Base interactions energy: -421.118 where: short stacking energy: -172.315 Base-Backbone interact. energy: -0.074 local terms energy: -189.741284 where: bonds (distance) C4'-P energy: -37.187 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -585.049309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.049309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522652 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.593 local terms energy: -170.364125 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.729 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: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -592.822409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502249 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -178.183 Base-Backbone interact. energy: -0.008 local terms energy: -168.973795 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -56.479 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -433.559752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.559752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.594010 (E_RNA) where: Base-Base interactions energy: -296.129 where: short stacking energy: -120.878 Base-Backbone interact. energy: 0.286 local terms energy: -151.751253 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 14.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -706.940795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.940795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.457855 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -202.511 Base-Backbone interact. energy: -0.016 local terms energy: -213.706040 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -34.880 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -60.074 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: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -705.386905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.386905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.730458 (E_RNA) where: Base-Base interactions energy: -493.472 where: short stacking energy: -204.233 Base-Backbone interact. energy: -0.046 local terms energy: -212.211541 where: bonds (distance) C4'-P energy: -32.736 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -32.869 tors. eta vs tors. theta energy: -62.355 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -668.533551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.533551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.558602 (E_RNA) where: Base-Base interactions energy: -461.400 where: short stacking energy: -196.527 Base-Backbone interact. energy: 0.910 local terms energy: -209.068434 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -63.817 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -681.796976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.796976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.118576 (E_RNA) where: Base-Base interactions energy: -476.262 where: short stacking energy: -190.638 Base-Backbone interact. energy: -0.964 local terms energy: -204.893119 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -66.115 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -665.734271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.734271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.170873 (E_RNA) where: Base-Base interactions energy: -472.713 where: short stacking energy: -202.984 Base-Backbone interact. energy: -0.080 local terms energy: -193.378532 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -65.558 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: 476 Temperature: 1.150000 Total energy: -632.534215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.534215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.793276 (E_RNA) where: Base-Base interactions energy: -451.560 where: short stacking energy: -187.692 Base-Backbone interact. energy: 1.029 local terms energy: -182.262142 where: bonds (distance) C4'-P energy: -35.583 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -56.921 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -593.115284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.115284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.364042 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -181.896 Base-Backbone interact. energy: 1.076 local terms energy: -159.079268 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -51.525 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -597.552283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820299 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -173.561 Base-Backbone interact. energy: 1.617 local terms energy: -177.628361 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -55.156 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -587.278719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.278719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.861197 (E_RNA) where: Base-Base interactions energy: -420.908 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.006 local terms energy: -166.947687 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.938 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -453.566091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.566091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.850628 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -128.664 Base-Backbone interact. energy: -1.569 local terms energy: -130.706763 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 10.285 (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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -705.198649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.198649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.767902 (E_RNA) where: Base-Base interactions energy: -507.837 where: short stacking energy: -209.820 Base-Backbone interact. energy: 1.121 local terms energy: -199.051726 where: bonds (distance) C4'-P energy: -35.922 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -693.571608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.571608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.973191 (E_RNA) where: Base-Base interactions energy: -492.191 where: short stacking energy: -202.853 Base-Backbone interact. energy: -0.434 local terms energy: -201.348165 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -55.770 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -687.639924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.639924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.005213 (E_RNA) where: Base-Base interactions energy: -474.659 where: short stacking energy: -195.572 Base-Backbone interact. energy: -0.047 local terms energy: -213.299163 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -64.894 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: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -660.612693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.612693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.944552 (E_RNA) where: Base-Base interactions energy: -456.735 where: short stacking energy: -199.611 Base-Backbone interact. energy: -0.005 local terms energy: -204.205029 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -60.851 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -647.228966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.228966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.409699 (E_RNA) where: Base-Base interactions energy: -457.986 where: short stacking energy: -190.832 Base-Backbone interact. energy: -0.136 local terms energy: -189.287678 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -55.496 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: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -602.220452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.220452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.813143 (E_RNA) where: Base-Base interactions energy: -425.065 where: short stacking energy: -175.976 Base-Backbone interact. energy: -0.016 local terms energy: -177.731852 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -618.005106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.005106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.293059 (E_RNA) where: Base-Base interactions energy: -429.250 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.200 local terms energy: -188.842754 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -54.794 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -596.037260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.037260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.561146 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -159.858 Base-Backbone interact. energy: 1.654 local terms energy: -178.695943 where: bonds (distance) C4'-P energy: -34.613 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -44.937 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: 477 Temperature: 1.300000 Total energy: -592.056259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.056259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.775903 (E_RNA) where: Base-Base interactions energy: -419.013 where: short stacking energy: -178.815 Base-Backbone interact. energy: -0.228 local terms energy: -173.534955 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -51.728 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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -470.482520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.482520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.164831 (E_RNA) where: Base-Base interactions energy: -334.284 where: short stacking energy: -132.103 Base-Backbone interact. energy: -2.091 local terms energy: -140.790309 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 6.682 (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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -707.955832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.955832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.180750 (E_RNA) where: Base-Base interactions energy: -495.516 where: short stacking energy: -205.080 Base-Backbone interact. energy: 0.474 local terms energy: -213.138647 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -35.656 flat angles C4'-P-C4' energy: -40.632 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -62.368 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -698.845636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.845636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.410777 (E_RNA) where: Base-Base interactions energy: -493.306 where: short stacking energy: -203.681 Base-Backbone interact. energy: -0.896 local terms energy: -205.208273 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -60.415 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -685.577555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.577555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.905631 (E_RNA) where: Base-Base interactions energy: -486.456 where: short stacking energy: -211.253 Base-Backbone interact. energy: -0.027 local terms energy: -199.422834 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -60.477 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -669.097719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.097719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.406387 (E_RNA) where: Base-Base interactions energy: -470.056 where: short stacking energy: -205.321 Base-Backbone interact. energy: -0.028 local terms energy: -199.321435 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -60.988 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: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -663.665472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.665472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.901080 (E_RNA) where: Base-Base interactions energy: -470.095 where: short stacking energy: -206.600 Base-Backbone interact. energy: 1.141 local terms energy: -194.946477 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -67.657 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: 478 Temperature: 1.150000 Total energy: -606.278656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.735988 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -178.521 Base-Backbone interact. energy: -0.409 local terms energy: -171.585874 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -597.502135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.502135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.368541 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -164.632 Base-Backbone interact. energy: 0.649 local terms energy: -163.639977 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -42.928 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -605.947879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.947879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.489733 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.393 local terms energy: -179.556707 where: bonds (distance) C4'-P energy: -37.637 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -53.918 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -592.749363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519753 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -171.277 Base-Backbone interact. energy: 0.456 local terms energy: -173.175425 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -49.548 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -435.822202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.822202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.959934 (E_RNA) where: Base-Base interactions energy: -330.068 where: short stacking energy: -117.953 Base-Backbone interact. energy: 1.914 local terms energy: -118.805629 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 11.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -704.098257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.098257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.389677 (E_RNA) where: Base-Base interactions energy: -494.704 where: short stacking energy: -199.338 Base-Backbone interact. energy: -0.357 local terms energy: -209.327932 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -37.939 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -60.959 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -696.854399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.854399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.272137 (E_RNA) where: Base-Base interactions energy: -490.306 where: short stacking energy: -208.812 Base-Backbone interact. energy: -0.055 local terms energy: -206.911219 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -35.232 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -65.310 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -682.343950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.343950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.414069 (E_RNA) where: Base-Base interactions energy: -480.533 where: short stacking energy: -191.669 Base-Backbone interact. energy: -1.025 local terms energy: -200.855732 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -66.278 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -669.227687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.227687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.506235 (E_RNA) where: Base-Base interactions energy: -468.262 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.389 local terms energy: -200.854905 where: bonds (distance) C4'-P energy: -33.452 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -40.434 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -61.411 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: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -659.211075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.211075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.367787 (E_RNA) where: Base-Base interactions energy: -469.785 where: short stacking energy: -202.397 Base-Backbone interact. energy: 1.396 local terms energy: -190.979088 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -65.552 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -631.281543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.281543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.661297 (E_RNA) where: Base-Base interactions energy: -452.607 where: short stacking energy: -178.627 Base-Backbone interact. energy: 0.325 local terms energy: -179.378732 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -599.714800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293395 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.520 local terms energy: -174.438456 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -53.226 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -624.530430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.530430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.130620 (E_RNA) where: Base-Base interactions energy: -431.439 where: short stacking energy: -176.844 Base-Backbone interact. energy: -0.102 local terms energy: -193.589456 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -29.066 tors. eta vs tors. theta energy: -58.321 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -591.268607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.268607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.373025 (E_RNA) where: Base-Base interactions energy: -426.760 where: short stacking energy: -174.905 Base-Backbone interact. energy: -0.587 local terms energy: -164.026288 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -53.016 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: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -463.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.899599 (E_RNA) where: Base-Base interactions energy: -323.686 where: short stacking energy: -127.362 Base-Backbone interact. energy: -0.686 local terms energy: -145.527679 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -715.330990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.330990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.675385 (E_RNA) where: Base-Base interactions energy: -504.612 where: short stacking energy: -205.007 Base-Backbone interact. energy: -0.022 local terms energy: -211.041901 where: bonds (distance) C4'-P energy: -35.472 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -61.575 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -701.756589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.756589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.954854 (E_RNA) where: Base-Base interactions energy: -502.969 where: short stacking energy: -204.186 Base-Backbone interact. energy: -0.104 local terms energy: -198.882054 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -64.127 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: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -688.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.922298 (E_RNA) where: Base-Base interactions energy: -483.649 where: short stacking energy: -214.641 Base-Backbone interact. energy: -0.081 local terms energy: -205.192010 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -61.054 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -674.192697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.192697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.297857 (E_RNA) where: Base-Base interactions energy: -481.292 where: short stacking energy: -191.520 Base-Backbone interact. energy: -1.016 local terms energy: -191.990124 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -60.645 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: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -656.067119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.067119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.496992 (E_RNA) where: Base-Base interactions energy: -472.567 where: short stacking energy: -196.719 Base-Backbone interact. energy: -0.067 local terms energy: -183.863201 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -57.395 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: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -649.346587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.346587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.973125 (E_RNA) where: Base-Base interactions energy: -451.925 where: short stacking energy: -185.240 Base-Backbone interact. energy: -0.319 local terms energy: -197.729192 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -59.879 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -626.963277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.963277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.503474 (E_RNA) where: Base-Base interactions energy: -437.707 where: short stacking energy: -188.156 Base-Backbone interact. energy: -0.230 local terms energy: -189.565844 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -41.670 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -614.486659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205569 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -177.332 Base-Backbone interact. energy: -0.013 local terms energy: -189.072123 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -58.817 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -574.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.588579 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.697 local terms energy: -161.796884 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -39.185 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -49.220 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -462.619268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.619268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282530 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -129.722 Base-Backbone interact. energy: 4.998 local terms energy: -131.009856 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 6.663 (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: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -709.881260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.881260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.348696 (E_RNA) where: Base-Base interactions energy: -502.003 where: short stacking energy: -209.923 Base-Backbone interact. energy: 0.048 local terms energy: -208.393414 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -39.860 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -64.301 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: 2, replica: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -702.443917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.443917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.201851 (E_RNA) where: Base-Base interactions energy: -482.048 where: short stacking energy: -209.856 Base-Backbone interact. energy: -2.721 local terms energy: -218.433071 where: bonds (distance) C4'-P energy: -40.040 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -43.384 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -66.992 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: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -693.056207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.056207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.112572 (E_RNA) where: Base-Base interactions energy: -487.252 where: short stacking energy: -196.419 Base-Backbone interact. energy: 1.036 local terms energy: -206.896840 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -62.858 Dist. restrs. and SS energy: 0.056 (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: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -671.220413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.220413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.753727 (E_RNA) where: Base-Base interactions energy: -476.355 where: short stacking energy: -179.823 Base-Backbone interact. energy: -0.044 local terms energy: -195.354395 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -60.526 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: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -650.190783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.190783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.341964 (E_RNA) where: Base-Base interactions energy: -468.346 where: short stacking energy: -183.240 Base-Backbone interact. energy: -0.132 local terms energy: -181.863207 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -52.152 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -630.543671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.543671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.178340 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -190.387 Base-Backbone interact. energy: -0.467 local terms energy: -189.242053 where: bonds (distance) C4'-P energy: -32.631 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -55.829 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -610.146651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.638671 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.115 local terms energy: -190.555227 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -53.318 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -612.094833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.094833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.878071 (E_RNA) where: Base-Base interactions energy: -442.409 where: short stacking energy: -165.704 Base-Backbone interact. energy: -0.035 local terms energy: -170.434373 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -51.495 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: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -616.170932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.170932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.628765 (E_RNA) where: Base-Base interactions energy: -453.421 where: short stacking energy: -183.891 Base-Backbone interact. energy: -0.283 local terms energy: -162.925223 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -56.438 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -478.864958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.864958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.080452 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.948 local terms energy: -142.207223 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -718.788540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.788540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.093717 (E_RNA) where: Base-Base interactions energy: -494.680 where: short stacking energy: -209.593 Base-Backbone interact. energy: -1.036 local terms energy: -223.377690 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -69.781 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: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -708.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.982727 (E_RNA) where: Base-Base interactions energy: -490.859 where: short stacking energy: -213.968 Base-Backbone interact. energy: -0.481 local terms energy: -217.642748 where: bonds (distance) C4'-P energy: -32.517 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -66.075 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: 482 Temperature: 1.000000 Total energy: -693.062478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.062478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.157860 (E_RNA) where: Base-Base interactions energy: -485.318 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.014 local terms energy: -207.826610 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -69.323 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -682.915482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.915482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.263689 (E_RNA) where: Base-Base interactions energy: -480.063 where: short stacking energy: -205.793 Base-Backbone interact. energy: -0.050 local terms energy: -203.150767 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -29.442 tors. eta vs tors. theta energy: -66.039 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -644.034193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.034193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701535 (E_RNA) where: Base-Base interactions energy: -452.742 where: short stacking energy: -197.016 Base-Backbone interact. energy: 0.187 local terms energy: -193.146064 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -619.874827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.874827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.217047 (E_RNA) where: Base-Base interactions energy: -438.118 where: short stacking energy: -184.185 Base-Backbone interact. energy: -0.849 local terms energy: -181.250794 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -56.530 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: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -634.945247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.945247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.464477 (E_RNA) where: Base-Base interactions energy: -454.559 where: short stacking energy: -193.490 Base-Backbone interact. energy: -0.478 local terms energy: -180.427789 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -39.362 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -56.850 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -598.675573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.675573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.017401 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -170.461 Base-Backbone interact. energy: -0.110 local terms energy: -181.021277 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.331 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -605.836586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.836586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186786 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -184.818 Base-Backbone interact. energy: -0.218 local terms energy: -175.807684 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -39.550 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -52.935 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: 482 Temperature: 1.350000 Total energy: -472.014926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.014926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.105772 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -125.202 Base-Backbone interact. energy: 2.227 local terms energy: -148.650849 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -713.710738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.710738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.985626 (E_RNA) where: Base-Base interactions energy: -492.074 where: short stacking energy: -198.685 Base-Backbone interact. energy: 0.406 local terms energy: -222.317477 where: bonds (distance) C4'-P energy: -38.507 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -702.053772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.053772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.237693 (E_RNA) where: Base-Base interactions energy: -493.956 where: short stacking energy: -203.060 Base-Backbone interact. energy: -0.203 local terms energy: -208.079389 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -64.639 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: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -677.385836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.385836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.123564 (E_RNA) where: Base-Base interactions energy: -470.073 where: short stacking energy: -201.797 Base-Backbone interact. energy: -0.005 local terms energy: -208.045646 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -656.153402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.153402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.371428 (E_RNA) where: Base-Base interactions energy: -455.965 where: short stacking energy: -185.652 Base-Backbone interact. energy: -0.869 local terms energy: -199.537538 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -54.384 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -679.585989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.585989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.012154 (E_RNA) where: Base-Base interactions energy: -473.805 where: short stacking energy: -204.602 Base-Backbone interact. energy: -0.134 local terms energy: -206.073131 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -65.266 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -630.601778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.601778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.842029 (E_RNA) where: Base-Base interactions energy: -449.435 where: short stacking energy: -186.480 Base-Backbone interact. energy: -0.237 local terms energy: -182.170433 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -57.185 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: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -614.493382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.493382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.775157 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -182.041 Base-Backbone interact. energy: -1.016 local terms energy: -185.305885 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -609.581822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.581822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.851523 (E_RNA) where: Base-Base interactions energy: -430.414 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.185 local terms energy: -180.251859 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -52.616 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -609.258615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.258615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.641758 (E_RNA) where: Base-Base interactions energy: -435.339 where: short stacking energy: -176.952 Base-Backbone interact. energy: 0.482 local terms energy: -174.784565 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -54.339 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -487.841989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.841989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.600410 (E_RNA) where: Base-Base interactions energy: -358.867 where: short stacking energy: -135.698 Base-Backbone interact. energy: -1.613 local terms energy: -130.120868 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -714.207806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.207806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.916521 (E_RNA) where: Base-Base interactions energy: -497.978 where: short stacking energy: -221.438 Base-Backbone interact. energy: -0.031 local terms energy: -216.906612 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -33.645 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -67.971 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -688.349189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.349189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.493692 (E_RNA) where: Base-Base interactions energy: -489.372 where: short stacking energy: -198.119 Base-Backbone interact. energy: -0.320 local terms energy: -198.802365 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -62.184 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: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -692.830636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.830636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.051754 (E_RNA) where: Base-Base interactions energy: -489.591 where: short stacking energy: -189.242 Base-Backbone interact. energy: -1.676 local terms energy: -201.785202 where: bonds (distance) C4'-P energy: -32.720 bonds (distance) P-C4' energy: -37.725 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -678.484821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.484821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.943949 (E_RNA) where: Base-Base interactions energy: -488.727 where: short stacking energy: -193.637 Base-Backbone interact. energy: -0.135 local terms energy: -190.081128 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -60.633 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: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -655.137224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.137224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.569707 (E_RNA) where: Base-Base interactions energy: -453.355 where: short stacking energy: -189.440 Base-Backbone interact. energy: -0.259 local terms energy: -201.955655 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -59.113 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -651.962759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.962759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.235469 (E_RNA) where: Base-Base interactions energy: -460.230 where: short stacking energy: -183.275 Base-Backbone interact. energy: 1.986 local terms energy: -193.991150 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -616.098676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.098676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582269 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -186.660 Base-Backbone interact. energy: -0.265 local terms energy: -185.884532 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -622.700032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.700032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.382236 (E_RNA) where: Base-Base interactions energy: -423.344 where: short stacking energy: -176.598 Base-Backbone interact. energy: -0.089 local terms energy: -199.948455 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -614.329776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.329776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.726331 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -172.436 Base-Backbone interact. energy: -0.153 local terms energy: -187.223734 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -53.930 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -496.341858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.341858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.036830 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -139.941 Base-Backbone interact. energy: -1.693 local terms energy: -145.977165 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -705.032871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.032871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.591331 (E_RNA) where: Base-Base interactions energy: -494.014 where: short stacking energy: -208.838 Base-Backbone interact. energy: -0.781 local terms energy: -211.795665 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -63.880 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -696.189435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.189435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.209008 (E_RNA) where: Base-Base interactions energy: -485.210 where: short stacking energy: -201.122 Base-Backbone interact. energy: -1.095 local terms energy: -210.904021 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -44.356 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -66.294 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: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -687.020101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.020101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.447258 (E_RNA) where: Base-Base interactions energy: -476.170 where: short stacking energy: -196.841 Base-Backbone interact. energy: -0.173 local terms energy: -211.104653 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -62.817 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -674.485359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.485359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.121879 (E_RNA) where: Base-Base interactions energy: -455.381 where: short stacking energy: -192.211 Base-Backbone interact. energy: -0.194 local terms energy: -219.545980 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -41.264 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -66.875 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: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -664.967805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.967805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.922246 (E_RNA) where: Base-Base interactions energy: -470.627 where: short stacking energy: -183.345 Base-Backbone interact. energy: -0.119 local terms energy: -195.176680 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -56.193 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -647.214795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.214795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.437576 (E_RNA) where: Base-Base interactions energy: -447.448 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.308 local terms energy: -199.681537 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -63.494 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: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -629.975234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.975234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.564063 (E_RNA) where: Base-Base interactions energy: -462.270 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.084 local terms energy: -168.210188 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -58.581 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: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -616.965147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.965147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.419198 (E_RNA) where: Base-Base interactions energy: -449.863 where: short stacking energy: -191.047 Base-Backbone interact. energy: -0.175 local terms energy: -167.381294 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -37.387 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -55.396 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -592.189249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.189249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793710 (E_RNA) where: Base-Base interactions energy: -434.480 where: short stacking energy: -173.442 Base-Backbone interact. energy: -0.725 local terms energy: -157.588104 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -54.839 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: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -447.251033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.251033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790033 (E_RNA) where: Base-Base interactions energy: -317.480 where: short stacking energy: -113.501 Base-Backbone interact. energy: 1.360 local terms energy: -140.670106 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 9.539 (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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -709.437864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.437864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.015081 (E_RNA) where: Base-Base interactions energy: -501.537 where: short stacking energy: -192.763 Base-Backbone interact. energy: 0.889 local terms energy: -209.366941 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -60.931 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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -698.760628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.760628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.028068 (E_RNA) where: Base-Base interactions energy: -483.046 where: short stacking energy: -205.808 Base-Backbone interact. energy: -0.020 local terms energy: -215.962047 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -679.384837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.384837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.789687 (E_RNA) where: Base-Base interactions energy: -479.656 where: short stacking energy: -197.428 Base-Backbone interact. energy: -0.011 local terms energy: -200.121786 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -673.313877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.313877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.767303 (E_RNA) where: Base-Base interactions energy: -470.235 where: short stacking energy: -189.923 Base-Backbone interact. energy: 0.728 local terms energy: -204.260229 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -60.157 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: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -663.988358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.988358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.114908 (E_RNA) where: Base-Base interactions energy: -466.770 where: short stacking energy: -196.874 Base-Backbone interact. energy: -0.086 local terms energy: -197.258985 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -35.666 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -61.711 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -652.652448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.652448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.524886 (E_RNA) where: Base-Base interactions energy: -459.286 where: short stacking energy: -194.996 Base-Backbone interact. energy: -0.019 local terms energy: -195.219967 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -58.940 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -615.264089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.264089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.817740 (E_RNA) where: Base-Base interactions energy: -431.984 where: short stacking energy: -180.516 Base-Backbone interact. energy: 1.210 local terms energy: -185.043168 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -53.756 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -614.910129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.910129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.077333 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -180.643 Base-Backbone interact. energy: -0.325 local terms energy: -178.891491 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -56.846 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: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -596.248614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.248614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.209160 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.196 local terms energy: -180.163552 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -41.011 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -57.391 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -457.793961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.793961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572476 (E_RNA) where: Base-Base interactions energy: -321.862 where: short stacking energy: -139.220 Base-Backbone interact. energy: 1.401 local terms energy: -150.111817 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -719.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.195205 (E_RNA) where: Base-Base interactions energy: -498.992 where: short stacking energy: -202.781 Base-Backbone interact. energy: -0.933 local terms energy: -220.270536 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -65.063 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: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -704.090174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.090174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.038307 (E_RNA) where: Base-Base interactions energy: -486.694 where: short stacking energy: -196.303 Base-Backbone interact. energy: -0.209 local terms energy: -218.134449 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -60.005 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: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -686.095220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.095220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.331560 (E_RNA) where: Base-Base interactions energy: -478.033 where: short stacking energy: -194.992 Base-Backbone interact. energy: -0.833 local terms energy: -207.465099 where: bonds (distance) C4'-P energy: -31.730 bonds (distance) P-C4' energy: -35.853 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -63.925 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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -664.558156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.558156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.101423 (E_RNA) where: Base-Base interactions energy: -457.299 where: short stacking energy: -195.383 Base-Backbone interact. energy: -0.020 local terms energy: -207.782484 where: bonds (distance) C4'-P energy: -33.369 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -66.464 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -660.875965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.875965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.331196 (E_RNA) where: Base-Base interactions energy: -467.691 where: short stacking energy: -195.375 Base-Backbone interact. energy: -0.054 local terms energy: -193.586985 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -60.755 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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -652.208618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.208618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.835072 (E_RNA) where: Base-Base interactions energy: -457.970 where: short stacking energy: -195.076 Base-Backbone interact. energy: -0.094 local terms energy: -194.771043 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -66.976 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: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -634.417440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.417440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.992478 (E_RNA) where: Base-Base interactions energy: -451.784 where: short stacking energy: -180.253 Base-Backbone interact. energy: -0.316 local terms energy: -182.892101 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -601.961333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.961333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936452 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.024 local terms energy: -182.572113 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -56.150 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: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -584.589048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.589048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083711 (E_RNA) where: Base-Base interactions energy: -413.647 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.257 local terms energy: -171.179874 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.744 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: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -494.009585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.009585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.143688 (E_RNA) where: Base-Base interactions energy: -342.790 where: short stacking energy: -139.758 Base-Backbone interact. energy: -0.772 local terms energy: -152.582242 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -710.533472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.533472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.391035 (E_RNA) where: Base-Base interactions energy: -503.409 where: short stacking energy: -199.771 Base-Backbone interact. energy: 1.338 local terms energy: -209.319406 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -61.736 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: 2, replica: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -696.576107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.576107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.733883 (E_RNA) where: Base-Base interactions energy: -480.061 where: short stacking energy: -192.135 Base-Backbone interact. energy: -0.053 local terms energy: -216.620194 where: bonds (distance) C4'-P energy: -38.415 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -64.078 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: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -668.762402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.762402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.002662 (E_RNA) where: Base-Base interactions energy: -469.400 where: short stacking energy: -188.382 Base-Backbone interact. energy: -0.078 local terms energy: -199.525175 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -57.638 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -652.802722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.802722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.135795 (E_RNA) where: Base-Base interactions energy: -464.315 where: short stacking energy: -187.502 Base-Backbone interact. energy: -0.126 local terms energy: -188.694973 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -58.019 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: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -665.131372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.131372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.502223 (E_RNA) where: Base-Base interactions energy: -460.356 where: short stacking energy: -192.112 Base-Backbone interact. energy: -0.471 local terms energy: -205.674494 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -643.566758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.782746 (E_RNA) where: Base-Base interactions energy: -450.371 where: short stacking energy: -188.072 Base-Backbone interact. energy: -0.068 local terms energy: -193.344043 where: bonds (distance) C4'-P energy: -33.509 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -59.533 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: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -630.228388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.228388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.175651 (E_RNA) where: Base-Base interactions energy: -441.961 where: short stacking energy: -185.996 Base-Backbone interact. energy: -1.137 local terms energy: -188.077363 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -610.230556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.769705 (E_RNA) where: Base-Base interactions energy: -442.779 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.071 local terms energy: -167.919657 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -49.791 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: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -522.597229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.597229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118240 (E_RNA) where: Base-Base interactions energy: -359.622 where: short stacking energy: -144.378 Base-Backbone interact. energy: -0.300 local terms energy: -166.196498 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -562.237325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.237325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469642 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -151.974 Base-Backbone interact. energy: -0.596 local terms energy: -158.425950 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -709.981187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.981187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.732427 (E_RNA) where: Base-Base interactions energy: -497.132 where: short stacking energy: -207.545 Base-Backbone interact. energy: -0.258 local terms energy: -213.342371 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -65.103 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: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -695.091516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.091516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.396540 (E_RNA) where: Base-Base interactions energy: -492.805 where: short stacking energy: -199.791 Base-Backbone interact. energy: -0.016 local terms energy: -202.575982 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -38.426 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -64.003 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -662.955314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.955314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.287085 (E_RNA) where: Base-Base interactions energy: -486.854 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.038 local terms energy: -176.395241 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -35.257 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.312 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -664.078473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.078473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.696317 (E_RNA) where: Base-Base interactions energy: -467.486 where: short stacking energy: -193.035 Base-Backbone interact. energy: -0.401 local terms energy: -196.809403 where: bonds (distance) C4'-P energy: -34.523 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -56.134 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: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -651.917257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.917257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.767908 (E_RNA) where: Base-Base interactions energy: -453.838 where: short stacking energy: -183.991 Base-Backbone interact. energy: -0.230 local terms energy: -198.700236 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -58.887 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: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -649.893361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.893361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.235292 (E_RNA) where: Base-Base interactions energy: -447.195 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.419 local terms energy: -202.622080 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -37.796 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -62.300 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: 489 Temperature: 1.200000 Total energy: -639.389588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.389588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.174680 (E_RNA) where: Base-Base interactions energy: -463.609 where: short stacking energy: -189.233 Base-Backbone interact. energy: -0.490 local terms energy: -176.076506 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -56.051 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -565.516350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132280 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -161.846 Base-Backbone interact. energy: -0.756 local terms energy: -161.905520 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -46.700 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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -578.201491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.201491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.202640 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -170.883 Base-Backbone interact. energy: -0.921 local terms energy: -168.070572 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -46.304 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: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -557.094223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.094223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771544 (E_RNA) where: Base-Base interactions energy: -402.595 where: short stacking energy: -160.676 Base-Backbone interact. energy: 0.555 local terms energy: -155.731852 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -43.329 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: 1, replica: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -710.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.828847 (E_RNA) where: Base-Base interactions energy: -497.089 where: short stacking energy: -215.852 Base-Backbone interact. energy: -0.030 local terms energy: -213.709725 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -66.726 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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -696.342398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.342398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.784174 (E_RNA) where: Base-Base interactions energy: -489.058 where: short stacking energy: -211.183 Base-Backbone interact. energy: -2.182 local terms energy: -205.544794 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -35.063 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -66.671 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -664.275986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.275986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.431962 (E_RNA) where: Base-Base interactions energy: -474.053 where: short stacking energy: -191.635 Base-Backbone interact. energy: 0.348 local terms energy: -190.726906 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -673.373087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.373087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.859807 (E_RNA) where: Base-Base interactions energy: -475.750 where: short stacking energy: -204.557 Base-Backbone interact. energy: -0.142 local terms energy: -197.968087 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -36.652 flat angles C4'-P-C4' energy: -39.578 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -63.010 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: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -659.912106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.912106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.130882 (E_RNA) where: Base-Base interactions energy: -469.658 where: short stacking energy: -199.457 Base-Backbone interact. energy: -0.042 local terms energy: -190.430056 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -60.068 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -637.320392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.320392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.828628 (E_RNA) where: Base-Base interactions energy: -450.875 where: short stacking energy: -178.415 Base-Backbone interact. energy: -0.383 local terms energy: -187.570287 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -53.062 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: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -618.764026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.764026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.473886 (E_RNA) where: Base-Base interactions energy: -430.373 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.318 local terms energy: -188.783406 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -569.167827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.667104 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -153.670 Base-Backbone interact. energy: -0.957 local terms energy: -167.766026 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -44.721 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: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -563.155221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.457185 (E_RNA) where: Base-Base interactions energy: -407.933 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.250 local terms energy: -155.274440 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -52.260 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -518.662788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.948779 (E_RNA) where: Base-Base interactions energy: -374.466 where: short stacking energy: -140.432 Base-Backbone interact. energy: -1.934 local terms energy: -142.548309 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -44.175 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -694.328458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.328458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.894938 (E_RNA) where: Base-Base interactions energy: -495.471 where: short stacking energy: -198.653 Base-Backbone interact. energy: -0.049 local terms energy: -199.374747 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -63.811 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: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -696.069542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.069542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.430926 (E_RNA) where: Base-Base interactions energy: -484.445 where: short stacking energy: -214.529 Base-Backbone interact. energy: -0.032 local terms energy: -211.953689 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -64.569 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: 3, replica: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -689.572488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.572488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.837616 (E_RNA) where: Base-Base interactions energy: -476.989 where: short stacking energy: -193.319 Base-Backbone interact. energy: -0.152 local terms energy: -212.697249 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -37.456 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -667.985868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.985868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.337082 (E_RNA) where: Base-Base interactions energy: -458.515 where: short stacking energy: -181.589 Base-Backbone interact. energy: -0.405 local terms energy: -209.417390 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -63.743 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: 491 Temperature: 1.100000 Total energy: -644.023852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.023852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.321452 (E_RNA) where: Base-Base interactions energy: -461.488 where: short stacking energy: -190.023 Base-Backbone interact. energy: 1.981 local terms energy: -184.813795 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -54.624 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: 491 Temperature: 1.150000 Total energy: -632.041624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.041624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.364700 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -177.529 Base-Backbone interact. energy: -0.206 local terms energy: -195.817095 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -57.679 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -621.786481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.786481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.531138 (E_RNA) where: Base-Base interactions energy: -430.758 where: short stacking energy: -189.168 Base-Backbone interact. energy: -0.791 local terms energy: -190.981477 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -60.245 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -584.025128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.025128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.309980 (E_RNA) where: Base-Base interactions energy: -411.286 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.018 local terms energy: -173.006802 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -551.090229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982937 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -161.575 Base-Backbone interact. energy: -0.673 local terms energy: -145.103849 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -41.787 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -552.090422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.015056 (E_RNA) where: Base-Base interactions energy: -392.012 where: short stacking energy: -156.547 Base-Backbone interact. energy: 1.479 local terms energy: -162.481757 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -36.567 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.778 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: 1, replica: 6 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -712.238613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.238613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.476632 (E_RNA) where: Base-Base interactions energy: -495.565 where: short stacking energy: -205.449 Base-Backbone interact. energy: -2.285 local terms energy: -214.627060 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -66.863 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: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -707.246232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.246232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.476663 (E_RNA) where: Base-Base interactions energy: -485.321 where: short stacking energy: -212.713 Base-Backbone interact. energy: -0.002 local terms energy: -222.153134 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -66.531 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: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -667.991044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.616934 (E_RNA) where: Base-Base interactions energy: -467.106 where: short stacking energy: -192.864 Base-Backbone interact. energy: -0.071 local terms energy: -201.440748 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -57.669 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: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -639.243789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.243789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.474040 (E_RNA) where: Base-Base interactions energy: -457.102 where: short stacking energy: -196.941 Base-Backbone interact. energy: -0.171 local terms energy: -182.201221 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -55.231 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -651.526468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.526468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.992671 (E_RNA) where: Base-Base interactions energy: -457.757 where: short stacking energy: -191.621 Base-Backbone interact. energy: 0.818 local terms energy: -195.054317 where: bonds (distance) C4'-P energy: -37.127 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -57.968 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -649.581447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.581447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.137331 (E_RNA) where: Base-Base interactions energy: -456.043 where: short stacking energy: -176.300 Base-Backbone interact. energy: 0.254 local terms energy: -194.347964 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -56.083 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: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -645.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.990284 (E_RNA) where: Base-Base interactions energy: -451.343 where: short stacking energy: -190.448 Base-Backbone interact. energy: -0.014 local terms energy: -194.633279 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -60.804 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -592.413266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010761 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.657 local terms energy: -166.734807 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.506 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -609.915599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.915599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502915 (E_RNA) where: Base-Base interactions energy: -430.123 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.230 local terms energy: -180.149424 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -37.356 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.781 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: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -557.769992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312466 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.698 local terms energy: -159.913273 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -38.983 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -44.184 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -709.732085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.732085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.185538 (E_RNA) where: Base-Base interactions energy: -490.229 where: short stacking energy: -197.546 Base-Backbone interact. energy: -0.006 local terms energy: -219.951274 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -65.983 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: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -700.123780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.123780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.679847 (E_RNA) where: Base-Base interactions energy: -488.039 where: short stacking energy: -212.577 Base-Backbone interact. energy: -0.012 local terms energy: -212.628520 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -38.697 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -67.352 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: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -666.838221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.838221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.479093 (E_RNA) where: Base-Base interactions energy: -464.836 where: short stacking energy: -187.720 Base-Backbone interact. energy: -0.228 local terms energy: -202.416023 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -42.053 flat angles P-C4'-P energy: -32.363 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -673.420007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.420007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.725678 (E_RNA) where: Base-Base interactions energy: -466.251 where: short stacking energy: -201.863 Base-Backbone interact. energy: -0.004 local terms energy: -207.470767 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -33.314 tors. eta vs tors. theta energy: -64.527 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: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -656.616555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.616555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.781910 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -187.014 Base-Backbone interact. energy: -0.150 local terms energy: -199.703553 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -35.415 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -32.672 tors. eta vs tors. theta energy: -56.569 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -652.149956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.149956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.224459 (E_RNA) where: Base-Base interactions energy: -461.319 where: short stacking energy: -180.948 Base-Backbone interact. energy: 0.873 local terms energy: -191.778345 where: bonds (distance) C4'-P energy: -37.948 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -617.699563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.699563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.410656 (E_RNA) where: Base-Base interactions energy: -444.168 where: short stacking energy: -179.411 Base-Backbone interact. energy: 1.580 local terms energy: -176.822485 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -586.669629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097685 (E_RNA) where: Base-Base interactions energy: -409.774 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.005 local terms energy: -177.318763 where: bonds (distance) C4'-P energy: -37.786 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -606.297878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.297878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677676 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -191.780 Base-Backbone interact. energy: -0.081 local terms energy: -162.694695 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -57.494 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: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -547.671840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.671840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904409 (E_RNA) where: Base-Base interactions energy: -396.829 where: short stacking energy: -148.803 Base-Backbone interact. energy: -0.651 local terms energy: -152.424369 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -713.488528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.488528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.812452 (E_RNA) where: Base-Base interactions energy: -501.233 where: short stacking energy: -205.139 Base-Backbone interact. energy: -0.479 local terms energy: -212.101381 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -695.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.909580 (E_RNA) where: Base-Base interactions energy: -491.832 where: short stacking energy: -212.024 Base-Backbone interact. energy: -1.578 local terms energy: -202.499929 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -64.584 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: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -671.208384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.208384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.694305 (E_RNA) where: Base-Base interactions energy: -482.791 where: short stacking energy: -204.216 Base-Backbone interact. energy: -0.091 local terms energy: -188.812589 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -34.355 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -670.779225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.779225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.169654 (E_RNA) where: Base-Base interactions energy: -465.658 where: short stacking energy: -191.514 Base-Backbone interact. energy: -0.065 local terms energy: -205.446206 where: bonds (distance) C4'-P energy: -33.051 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -63.282 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: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -665.213089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.213089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.605814 (E_RNA) where: Base-Base interactions energy: -465.277 where: short stacking energy: -186.860 Base-Backbone interact. energy: -0.336 local terms energy: -199.992988 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -60.345 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -643.612781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.612781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.453797 (E_RNA) where: Base-Base interactions energy: -461.035 where: short stacking energy: -194.095 Base-Backbone interact. energy: -0.771 local terms energy: -182.647757 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -59.135 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -602.216405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547209 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -162.673 Base-Backbone interact. energy: 0.144 local terms energy: -173.755429 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -36.038 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -46.545 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: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -627.878204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.878204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.280109 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -185.818 Base-Backbone interact. energy: -0.726 local terms energy: -187.166372 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -60.498 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: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -596.152203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419308 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.153 local terms energy: -167.868407 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -51.436 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: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -549.142596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348328 (E_RNA) where: Base-Base interactions energy: -410.285 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.295 local terms energy: -138.768064 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -44.720 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: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -708.246304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.246304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.454691 (E_RNA) where: Base-Base interactions energy: -487.204 where: short stacking energy: -210.427 Base-Backbone interact. energy: -0.066 local terms energy: -221.184679 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -686.334820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.334820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.017744 (E_RNA) where: Base-Base interactions energy: -480.054 where: short stacking energy: -203.832 Base-Backbone interact. energy: 0.371 local terms energy: -208.334643 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -59.147 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -685.078029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.078029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.745080 (E_RNA) where: Base-Base interactions energy: -479.645 where: short stacking energy: -201.707 Base-Backbone interact. energy: -0.529 local terms energy: -205.571464 where: bonds (distance) C4'-P energy: -35.281 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -62.014 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -661.970466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.970466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.968628 (E_RNA) where: Base-Base interactions energy: -473.199 where: short stacking energy: -195.476 Base-Backbone interact. energy: -0.091 local terms energy: -189.678807 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -36.220 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -653.203491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.203491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.800720 (E_RNA) where: Base-Base interactions energy: -461.972 where: short stacking energy: -190.247 Base-Backbone interact. energy: 1.813 local terms energy: -193.641430 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -64.674 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: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -637.951576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.531764 (E_RNA) where: Base-Base interactions energy: -452.224 where: short stacking energy: -187.714 Base-Backbone interact. energy: -0.191 local terms energy: -186.116257 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -627.382719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.382719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.764403 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -183.086 Base-Backbone interact. energy: -0.612 local terms energy: -180.402632 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -58.415 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: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -589.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.203402 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.302 local terms energy: -173.922526 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -577.793231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.793231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675456 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.830 local terms energy: -169.081172 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -53.387 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: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -581.370526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.370526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103825 (E_RNA) where: Base-Base interactions energy: -415.527 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.411 local terms energy: -166.166352 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.234 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: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -698.125807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.125807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.643527 (E_RNA) where: Base-Base interactions energy: -489.415 where: short stacking energy: -202.268 Base-Backbone interact. energy: -0.183 local terms energy: -209.045246 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -699.127645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.127645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.293406 (E_RNA) where: Base-Base interactions energy: -487.434 where: short stacking energy: -209.407 Base-Backbone interact. energy: -0.060 local terms energy: -211.799743 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -64.782 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -682.566854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.566854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.700562 (E_RNA) where: Base-Base interactions energy: -475.563 where: short stacking energy: -202.210 Base-Backbone interact. energy: -0.242 local terms energy: -208.894958 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -62.703 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -656.982771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.982771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.348129 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -186.818 Base-Backbone interact. energy: 0.095 local terms energy: -188.820364 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -61.723 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -661.521378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.521378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.851070 (E_RNA) where: Base-Base interactions energy: -471.329 where: short stacking energy: -199.172 Base-Backbone interact. energy: -0.398 local terms energy: -190.124064 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -65.911 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -650.880109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.880109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.917132 (E_RNA) where: Base-Base interactions energy: -454.638 where: short stacking energy: -188.960 Base-Backbone interact. energy: -0.881 local terms energy: -195.397577 where: bonds (distance) C4'-P energy: -35.202 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -59.322 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -640.019088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.019088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.406868 (E_RNA) where: Base-Base interactions energy: -452.900 where: short stacking energy: -180.859 Base-Backbone interact. energy: -0.047 local terms energy: -187.459650 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -53.028 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -605.070283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.070283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506418 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.126 local terms energy: -178.986551 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -36.204 flat angles C4'-P-C4' energy: -37.992 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -54.355 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: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -603.380444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.024361 (E_RNA) where: Base-Base interactions energy: -422.020 where: short stacking energy: -176.005 Base-Backbone interact. energy: -0.009 local terms energy: -181.994896 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -567.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472400 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.062 local terms energy: -147.577038 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -35.040 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -43.013 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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -703.822637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.102952 (E_RNA) where: Base-Base interactions energy: -484.648 where: short stacking energy: -199.588 Base-Backbone interact. energy: -0.258 local terms energy: -219.197077 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -45.102 flat angles C4'-P-C4' energy: -43.007 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -61.962 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -699.350951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.350951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.573819 (E_RNA) where: Base-Base interactions energy: -491.931 where: short stacking energy: -202.423 Base-Backbone interact. energy: -1.187 local terms energy: -206.455407 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -61.135 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: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -689.770624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.770624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.951949 (E_RNA) where: Base-Base interactions energy: -484.294 where: short stacking energy: -207.612 Base-Backbone interact. energy: -0.226 local terms energy: -205.432462 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -60.911 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -672.386091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.386091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.713979 (E_RNA) where: Base-Base interactions energy: -471.193 where: short stacking energy: -184.865 Base-Backbone interact. energy: -0.128 local terms energy: -201.393276 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -34.122 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -54.536 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: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -670.741632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.741632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.084343 (E_RNA) where: Base-Base interactions energy: -476.930 where: short stacking energy: -200.591 Base-Backbone interact. energy: -0.093 local terms energy: -194.061155 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -57.312 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: 497 Temperature: 1.150000 Total energy: -647.179320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.179320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.420664 (E_RNA) where: Base-Base interactions energy: -451.158 where: short stacking energy: -194.469 Base-Backbone interact. energy: -0.001 local terms energy: -197.261647 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -65.131 Dist. restrs. and SS energy: 1.241 (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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -609.826662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.826662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.264809 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -176.123 Base-Backbone interact. energy: -0.289 local terms energy: -180.638333 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -590.588819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.588819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.904978 (E_RNA) where: Base-Base interactions energy: -420.343 where: short stacking energy: -171.554 Base-Backbone interact. energy: 1.259 local terms energy: -171.820238 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -54.776 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: 497 Temperature: 1.300000 Total energy: -630.364500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.364500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980783 (E_RNA) where: Base-Base interactions energy: -441.353 where: short stacking energy: -193.652 Base-Backbone interact. energy: -0.423 local terms energy: -189.205588 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -567.571777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.571777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213741 (E_RNA) where: Base-Base interactions energy: -397.004 where: short stacking energy: -151.654 Base-Backbone interact. energy: 1.260 local terms energy: -172.469823 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -47.456 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: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -699.436506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.436506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.931814 (E_RNA) where: Base-Base interactions energy: -492.480 where: short stacking energy: -212.291 Base-Backbone interact. energy: -0.032 local terms energy: -207.420390 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -66.043 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -698.178447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.178447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.602047 (E_RNA) where: Base-Base interactions energy: -501.177 where: short stacking energy: -209.211 Base-Backbone interact. energy: -0.009 local terms energy: -197.416274 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -63.611 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -686.555433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.555433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.657178 (E_RNA) where: Base-Base interactions energy: -484.624 where: short stacking energy: -195.779 Base-Backbone interact. energy: -0.009 local terms energy: -202.024184 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -670.090934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.090934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.502791 (E_RNA) where: Base-Base interactions energy: -463.666 where: short stacking energy: -198.205 Base-Backbone interact. energy: -1.153 local terms energy: -205.683028 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -64.457 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -646.003806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.003806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.850608 (E_RNA) where: Base-Base interactions energy: -464.901 where: short stacking energy: -174.045 Base-Backbone interact. energy: -0.592 local terms energy: -181.358353 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -56.493 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -620.242901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.242901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.628134 (E_RNA) where: Base-Base interactions energy: -436.584 where: short stacking energy: -181.665 Base-Backbone interact. energy: -0.016 local terms energy: -184.028093 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -56.433 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: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -605.830704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.830704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054206 (E_RNA) where: Base-Base interactions energy: -425.638 where: short stacking energy: -176.076 Base-Backbone interact. energy: -0.092 local terms energy: -181.323708 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -26.285 tors. eta vs tors. theta energy: -54.333 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -612.669354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.669354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.834010 (E_RNA) where: Base-Base interactions energy: -438.403 where: short stacking energy: -176.302 Base-Backbone interact. energy: -0.091 local terms energy: -174.339526 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -52.644 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -592.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568555 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -173.085 Base-Backbone interact. energy: -0.456 local terms energy: -174.382269 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -58.365 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -581.448582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.448582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227825 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.125 local terms energy: -166.684787 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -50.612 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: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -698.613901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.613901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.930724 (E_RNA) where: Base-Base interactions energy: -493.201 where: short stacking energy: -202.997 Base-Backbone interact. energy: -0.365 local terms energy: -205.365451 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -60.657 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: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -691.573115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.573115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.531061 (E_RNA) where: Base-Base interactions energy: -485.261 where: short stacking energy: -194.345 Base-Backbone interact. energy: -0.062 local terms energy: -207.208178 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -688.669637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.669637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.858674 (E_RNA) where: Base-Base interactions energy: -471.716 where: short stacking energy: -198.872 Base-Backbone interact. energy: -0.012 local terms energy: -217.131199 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -68.601 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: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -671.289068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.289068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.380300 (E_RNA) where: Base-Base interactions energy: -475.478 where: short stacking energy: -200.615 Base-Backbone interact. energy: -0.016 local terms energy: -196.886433 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -658.902645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.902645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.358439 (E_RNA) where: Base-Base interactions energy: -459.077 where: short stacking energy: -192.070 Base-Backbone interact. energy: -1.405 local terms energy: -198.876925 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -39.006 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -60.669 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -643.222991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.222991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.870610 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -185.939 Base-Backbone interact. energy: -0.359 local terms energy: -195.334486 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -58.617 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: 7 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -607.478306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.478306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.804534 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.092 local terms energy: -179.253796 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -51.211 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: 2 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -590.267171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.267171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.795590 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -165.684 Base-Backbone interact. energy: 0.407 local terms energy: -167.742633 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -580.135357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637934 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -172.484 Base-Backbone interact. energy: 0.455 local terms energy: -157.307267 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -573.523128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.523128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.637125 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.212 local terms energy: -164.077154 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -712.673887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.385825 (E_RNA) where: Base-Base interactions energy: -485.558 where: short stacking energy: -202.034 Base-Backbone interact. energy: -0.057 local terms energy: -227.771158 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -36.358 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -703.893103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.893103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.325049 (E_RNA) where: Base-Base interactions energy: -494.898 where: short stacking energy: -213.596 Base-Backbone interact. energy: -0.024 local terms energy: -209.403803 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.908 tors. eta vs tors. theta energy: -64.377 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -692.527922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.527922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.527274 (E_RNA) where: Base-Base interactions energy: -479.869 where: short stacking energy: -203.698 Base-Backbone interact. energy: -0.011 local terms energy: -214.647643 where: bonds (distance) C4'-P energy: -40.883 bonds (distance) P-C4' energy: -34.032 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -663.287767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.287767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.605093 (E_RNA) where: Base-Base interactions energy: -467.348 where: short stacking energy: -187.108 Base-Backbone interact. energy: -0.180 local terms energy: -196.076400 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -57.476 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -655.454485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.454485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.721907 (E_RNA) where: Base-Base interactions energy: -466.355 where: short stacking energy: -201.888 Base-Backbone interact. energy: -0.058 local terms energy: -189.309428 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -627.586537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.586537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.083555 (E_RNA) where: Base-Base interactions energy: -428.065 where: short stacking energy: -184.878 Base-Backbone interact. energy: 0.115 local terms energy: -200.133883 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -59.601 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: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -623.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.481734 (E_RNA) where: Base-Base interactions energy: -446.719 where: short stacking energy: -179.733 Base-Backbone interact. energy: 0.010 local terms energy: -176.772338 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -582.442956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.442956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.562323 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.033 local terms energy: -166.770558 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -43.825 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: 9, replica: 8 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -589.296038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.296038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468390 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.134 local terms energy: -163.977767 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -53.831 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: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -598.743113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472339 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -168.281 Base-Backbone interact. energy: 0.734 local terms energy: -182.300419 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -55.752 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: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -700.221035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.221035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.356747 (E_RNA) where: Base-Base interactions energy: -494.671 where: short stacking energy: -195.643 Base-Backbone interact. energy: -1.054 local terms energy: -205.631850 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -29.098 tors. eta vs tors. theta energy: -61.625 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -695.050525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.050525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.059811 (E_RNA) where: Base-Base interactions energy: -482.968 where: short stacking energy: -185.752 Base-Backbone interact. energy: -0.213 local terms energy: -211.878799 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -59.675 Dist. restrs. and SS energy: 0.009 (S_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: 501 Temperature: 1.000000 Total energy: -686.282116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.282116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.800985 (E_RNA) where: Base-Base interactions energy: -479.843 where: short stacking energy: -206.838 Base-Backbone interact. energy: -0.001 local terms energy: -206.956807 where: bonds (distance) C4'-P energy: -34.832 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -45.628 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -65.938 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: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -673.226082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.226082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.289438 (E_RNA) where: Base-Base interactions energy: -478.120 where: short stacking energy: -187.525 Base-Backbone interact. energy: -0.178 local terms energy: -194.991555 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -56.673 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: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -664.656596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.656596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.076210 (E_RNA) where: Base-Base interactions energy: -463.654 where: short stacking energy: -199.792 Base-Backbone interact. energy: 0.049 local terms energy: -201.470981 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -62.562 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: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -640.642939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.642939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.368858 (E_RNA) where: Base-Base interactions energy: -455.241 where: short stacking energy: -182.672 Base-Backbone interact. energy: -0.048 local terms energy: -186.079948 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -60.664 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: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -638.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.715548 (E_RNA) where: Base-Base interactions energy: -450.286 where: short stacking energy: -180.247 Base-Backbone interact. energy: -0.024 local terms energy: -189.405687 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -595.207126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892833 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -176.821 Base-Backbone interact. energy: -0.479 local terms energy: -165.163199 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -54.430 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: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -604.065677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614779 (E_RNA) where: Base-Base interactions energy: -418.039 where: short stacking energy: -166.099 Base-Backbone interact. energy: -1.985 local terms energy: -184.590151 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -55.226 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: 10, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -577.301282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.301282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263789 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -170.393 Base-Backbone interact. energy: 0.163 local terms energy: -167.286464 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -51.012 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 24599468 moves confirmed later: 26288358 all moves confirmed: 50887826 percent of confirmed moves: 6.360978 current total energy: -667.672442 recalc. total energy: -667.672442 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 26983494 moves confirmed later: 29474027 all moves confirmed: 56457521 percent of confirmed moves: 7.057190 current total energy: -643.533256 recalc. total energy: -643.533256 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25183776 moves confirmed later: 27047344 all moves confirmed: 52231120 percent of confirmed moves: 6.528890 current total energy: -657.684657 recalc. total energy: -657.684657 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 26454398 moves confirmed later: 28782430 all moves confirmed: 55236828 percent of confirmed moves: 6.904604 current total energy: -597.889717 recalc. total energy: -597.889717 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 24192484 moves confirmed later: 25667958 all moves confirmed: 49860442 percent of confirmed moves: 6.232555 current total energy: -559.857815 recalc. total energy: -559.857815 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 25865361 moves confirmed later: 27965097 all moves confirmed: 53830458 percent of confirmed moves: 6.728807 current total energy: -635.448082 recalc. total energy: -635.448082 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 27714474 moves confirmed later: 30451124 all moves confirmed: 58165598 percent of confirmed moves: 7.270700 current total energy: -563.205767 recalc. total energy: -563.205767 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 25327213 moves confirmed later: 27235135 all moves confirmed: 52562348 percent of confirmed moves: 6.570294 current total energy: -496.180236 recalc. total energy: -496.180236 replica 1 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 26792589 moves confirmed later: 29009415 all moves confirmed: 55802004 percent of confirmed moves: 6.975250 current total energy: -528.605664 recalc. total energy: -528.605664 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 26998157 moves confirmed later: 29533141 all moves confirmed: 56531298 percent of confirmed moves: 7.066412 current total energy: -492.147129 recalc. total energy: -492.147129 out arg RESULTS//1/JA1_1-e7c1a230_01 Time of doing 8000000 iterations: 9552.244 seconds